General Information of the Compound
Compound ID
CP0070612
Compound Name
(S)-N-cyclobutyl-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
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Structure
Formula
C16H19F3N2O
Molecular Weight
312.335
Canonical SMILES
FC(F)(F)c1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
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InChI
InChI=1S/C16H19F3N2O/c17-16(18,19)14-7-2-1-6-13(14)15(22)21(11-4-3-5-11)12-8-9-20-10-12/h1-2,6-7,11-12,20H,3-5,8-10H2/t12-/m0/s1
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InChIKey
CZVBECXOXXYCQD-LBPRGKRZSA-N
Physicochemical Property
logP
3.062
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 45267597
ChEMBL ID
CHEMBL560673
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 60 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 210 nM
   TI
   LI
   LO
   TS