N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C27H22Cl3N7O3 — CID 121399290

About N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399290) has the molecular formula C27H22Cl3N7O3 and a molecular weight of 598.88 g/mol. Its IUPAC name is N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399290
• Molecular Formula: C27H22Cl3N7O3
• Molecular Weight: 598.88 g/mol
• Exact Mass: 597.08
• IUPAC Name: N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3ccc(C(N)=O)cc3)[nH]c2cc1Cl
• InChI: InChI=1S/C27H22Cl3N7O3/c1-13-33-12-37(36-13)16-7-19(29)24(20(30)8-16)27(39)32-11-17(14-3-5-15(6-4-14)25(31)38)26-34-21-9-18(28)23(40-2)10-22(21)35-26/h3-10,12,17H,11H2,1-2H3,(H2,31,38)(H,32,39)(H,34,35)/t17-/m0/s1
• InChIKey: ROWVFJBEDJHJAB-KRWDZBQOSA-N
• XLogP: 5.08
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.88
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399290) is N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3ccc(C(N)=O)cc3)[nH]c2cc1Cl.

What is the InChIKey of N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is ROWVFJBEDJHJAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22Cl3N7O3/c1-13-33-12-37(36-13)16-7-19(29)24(20(30)8-16)27(39)32-11-17(14-3-5-15(6-4-14)25(31)38)26-34-21-9-18(28)23(40-2)10-22(21)35-26/h3-10,12,17H,11H2,1-2H3,(H2,31,38)(H,32,39)(H,34,35)/t17-/m0/s1.

What are the key properties of N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 598.88 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(4-carbamoylphenyl)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).