2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide

C36H34ClF6N3O2 — CID 86597683

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N[C@@H]2CCC[C@H]2OCc2ccccc2)cc1-c1ccccc1Cl
InChIInChI=1S/C36H34ClF6N3O2/c1-34(2,23-16-24(35(38,39)40)18-25(17-23)36(41,42)43)33(47)46(3)30-20-44-32(19-27(30)26-12-7-8-13-28(26)37)45-29-14-9-15-31(29)48-21-22-10-5-4-6-11-22/h4-8,10-13,16-20,29,31H,9,14-15,21H2,1-3H3,(H,44,45)/t29-,31-/m1/s1
InChIKeyXZJRMEIWBADXSF-BVRKHOPBSA-N
MW690.13 g/mol
LogP9.93
Rot. Bonds9

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 86597683) has the molecular formula C36H34ClF6N3O2 and a molecular weight of 690.13 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID86597683
Molecular FormulaC36H34ClF6N3O2
Molecular Weight690.13 g/mol
Exact Mass689.22
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N[C@@H]2CCC[C@H]2OCc2ccccc2)cc1-c1ccccc1Cl
InChIInChI=1S/C36H34ClF6N3O2/c1-34(2,23-16-24(35(38,39)40)18-25(17-23)36(41,42)43)33(47)46(3)30-20-44-32(19-27(30)26-12-7-8-13-28(26)37)45-29-14-9-15-31(29)48-21-22-10-5-4-6-11-22/h4-8,10-13,16-20,29,31H,9,14-15,21H2,1-3H3,(H,44,45)/t29-,31-/m1/s1
InChIKeyXZJRMEIWBADXSF-BVRKHOPBSA-N
XLogP9.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.13
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide (CID 86597683) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N[C@@H]2CCC[C@H]2OCc2ccccc2)cc1-c1ccccc1Cl.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is XZJRMEIWBADXSF-BVRKHOPBSA-N. The full InChI is InChI=1S/C36H34ClF6N3O2/c1-34(2,23-16-24(35(38,39)40)18-25(17-23)36(41,42)43)33(47)46(3)30-20-44-32(19-27(30)26-12-7-8-13-28(26)37)45-29-14-9-15-31(29)48-21-22-10-5-4-6-11-22/h4-8,10-13,16-20,29,31H,9,14-15,21H2,1-3H3,(H,44,45)/t29-,31-/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 690.13 g/mol, XLogP of 9.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-[[(1R,2R)-2-phenylmethoxycyclopentyl]amino]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 86597683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).