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

C30H26Cl3N7O3 — CID 121399271

IUPAC2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCOc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(C(=O)NC4CC4)c3)[nH]c2cc1Cl
InChIInChI=1S/C30H26Cl3N7O3/c1-15-35-14-40(39-15)19-9-22(32)27(23(33)10-19)30(42)34-13-20(16-4-3-5-17(8-16)29(41)36-18-6-7-18)28-37-24-11-21(31)26(43-2)12-25(24)38-28/h3-5,8-12,14,18,20H,6-7,13H2,1-2H3,(H,34,42)(H,36,41)(H,37,38)/t20-/m0/s1
InChIKeyNRAHMBCFUHEDQQ-FQEVSTJZSA-N
MW638.94 g/mol
LogP5.87
Rot. Bonds9

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

2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399271) has the molecular formula C30H26Cl3N7O3 and a molecular weight of 638.94 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121399271
Molecular FormulaC30H26Cl3N7O3
Molecular Weight638.94 g/mol
Exact Mass637.12
IUPAC Name2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCOc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(C(=O)NC4CC4)c3)[nH]c2cc1Cl
InChIInChI=1S/C30H26Cl3N7O3/c1-15-35-14-40(39-15)19-9-22(32)27(23(33)10-19)30(42)34-13-20(16-4-3-5-17(8-16)29(41)36-18-6-7-18)28-37-24-11-21(31)26(43-2)12-25(24)38-28/h3-5,8-12,14,18,20H,6-7,13H2,1-2H3,(H,34,42)(H,36,41)(H,37,38)/t20-/m0/s1
InChIKeyNRAHMBCFUHEDQQ-FQEVSTJZSA-N
XLogP5.87
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399271) is 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(C(=O)NC4CC4)c3)[nH]c2cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is NRAHMBCFUHEDQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26Cl3N7O3/c1-15-35-14-40(39-15)19-9-22(32)27(23(33)10-19)30(42)34-13-20(16-4-3-5-17(8-16)29(41)36-18-6-7-18)28-37-24-11-21(31)26(43-2)12-25(24)38-28/h3-5,8-12,14,18,20H,6-7,13H2,1-2H3,(H,34,42)(H,36,41)(H,37,38)/t20-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 638.94 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[3-(cyclopropylcarbamoyl)phenyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).