2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine

C58H45Cl2F8N9O — CID 90742655

IUPAC2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine
SMILESCNC(=O)c1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1C
InChIInChI=1S/C29H22ClF4N5O.C29H23ClF4N4/c1-35-26(40)18-7-9-23-24(11-18)38-27(37-23)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-36-25)19-12-20(29(32,33)34)14-22(31)13-19;1-17-8-10-24-26(18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,25-11-9-22(30)16-35-25)20-12-21(29(32,33)34)14-23(31)13-20/h2-14,16H,15H2,1H3,(H,35,40)(H2,37,38,39);3-14,16H,15H2,1-2H3,(H2,36,37,38)/t2*28-/m11/s1
InChIKeyUCCNJZOXCXBSOU-NTQOWEGLSA-N
MW1106.95 g/mol
LogP14.71
Rot. Bonds13

About 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine

2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine (PubChem CID 90742655) has the molecular formula C58H45Cl2F8N9O and a molecular weight of 1106.95 g/mol. Its IUPAC name is 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine
PubChem CID90742655
Molecular FormulaC58H45Cl2F8N9O
Molecular Weight1106.95 g/mol
Exact Mass1105.30
IUPAC Name2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine
SMILESCNC(=O)c1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1C
InChIInChI=1S/C29H22ClF4N5O.C29H23ClF4N4/c1-35-26(40)18-7-9-23-24(11-18)38-27(37-23)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-36-25)19-12-20(29(32,33)34)14-22(31)13-19;1-17-8-10-24-26(18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,25-11-9-22(30)16-35-25)20-12-21(29(32,33)34)14-23(31)13-20/h2-14,16H,15H2,1H3,(H,35,40)(H2,37,38,39);3-14,16H,15H2,1-2H3,(H2,36,37,38)/t2*28-/m11/s1
InChIKeyUCCNJZOXCXBSOU-NTQOWEGLSA-N
XLogP14.71
TPSA136.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.95
LogP ≤ 514.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

3H-benzimidazol-5-yl-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 24818297
US9732075, Example 5.265
CID 118127411
US9732075, Example 5.279
CID 118127582
US9732075, Example 5.219
CID 118128097
US9732075, Example 5.221
CID 118128208
US9732075, Example 5.220
CID 118128292
3-(6-chloro-5-methyl-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463557
3-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463613
3-(5-chloro-2-methylphenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463736
2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-3-(1-methylindol-5-yl)quinoxaline-6-carboxamide
CID 118463777
3-(5-chloro-2-fluoro-3-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463874
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 129245103

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
The IUPAC name of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine (CID 90742655) is 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine.
What is the SMILES notation for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
The canonical SMILES for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine is CNC(=O)c1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.Cc1ccc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc2c1C.
What is the InChIKey of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
The InChIKey is UCCNJZOXCXBSOU-NTQOWEGLSA-N. The full InChI is InChI=1S/C29H22ClF4N5O.C29H23ClF4N4/c1-35-26(40)18-7-9-23-24(11-18)38-27(37-23)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-36-25)19-12-20(29(32,33)34)14-22(31)13-19;1-17-8-10-24-26(18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,25-11-9-22(30)16-35-25)20-12-21(29(32,33)34)14-23(31)13-20/h2-14,16H,15H2,1H3,(H,35,40)(H2,37,38,39);3-14,16H,15H2,1-2H3,(H2,36,37,38)/t2*28-/m11/s1.
What are the key properties of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine?
2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine has a molecular weight of 1106.95 g/mol, XLogP of 14.71, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-N-methyl-3H-benzimidazole-5-carboxamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 90742655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).