2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide

C27H22ClF3N6O — CID 121399265

IUPAC2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3C(F)(F)F)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C27H22ClF3N6O/c1-15-8-22-23(9-16(15)2)36-25(35-22)19(17-6-4-3-5-7-17)12-32-26(38)24-20(27(29,30)31)10-18(11-21(24)28)37-13-33-34-14-37/h3-11,13-14,19H,12H2,1-2H3,(H,32,38)(H,35,36)/t19-/m0/s1
InChIKeyCMDSJCQVWKKDCI-IBGZPJMESA-N
MW538.96 g/mol
LogP5.99
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide

2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide (PubChem CID 121399265) has the molecular formula C27H22ClF3N6O and a molecular weight of 538.96 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide
PubChem CID121399265
Molecular FormulaC27H22ClF3N6O
Molecular Weight538.96 g/mol
Exact Mass538.15
IUPAC Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3C(F)(F)F)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C27H22ClF3N6O/c1-15-8-22-23(9-16(15)2)36-25(35-22)19(17-6-4-3-5-7-17)12-32-26(38)24-20(27(29,30)31)10-18(11-21(24)28)37-13-33-34-14-37/h3-11,13-14,19H,12H2,1-2H3,(H,32,38)(H,35,36)/t19-/m0/s1
InChIKeyCMDSJCQVWKKDCI-IBGZPJMESA-N
XLogP5.99
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide 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-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide (CID 121399265) is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide is Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3C(F)(F)F)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide?
The InChIKey is CMDSJCQVWKKDCI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22ClF3N6O/c1-15-8-22-23(9-16(15)2)36-25(35-22)19(17-6-4-3-5-7-17)12-32-26(38)24-20(27(29,30)31)10-18(11-21(24)28)37-13-33-34-14-37/h3-11,13-14,19H,12H2,1-2H3,(H,32,38)(H,35,36)/t19-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide?
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide has a molecular weight of 538.96 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 121399265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).