N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C30H21Cl4F3N4O3S — CID 147099751

About N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 147099751) has the molecular formula C30H21Cl4F3N4O3S and a molecular weight of 716.40 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 147099751
• Molecular Formula: C30H21Cl4F3N4O3S
• Molecular Weight: 716.40 g/mol
• Exact Mass: 714.00
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Cc2c(Cl)ccc(CNC(=O)c3ccc(Cl)s3)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C30H21Cl4F3N4O3S/c1-41-22-11-23(44-13-26(36)37)17(29(42)39-15-3-5-20(35)19(32)8-15)9-21(22)40-27(41)10-16-18(31)4-2-14(28(16)34)12-38-30(43)24-6-7-25(33)45-24/h2-9,11,26H,10,12-13H2,1H3,(H,38,43)(H,39,42)
• InChIKey: BKKSKFUQDKYJAJ-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.40
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 147099751) is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)c3ccc(Cl)s3)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is BKKSKFUQDKYJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl4F3N4O3S/c1-41-22-11-23(44-13-26(36)37)17(29(42)39-15-3-5-20(35)19(32)8-15)9-21(22)40-27(41)10-16-18(31)4-2-14(28(16)34)12-38-30(43)24-6-7-25(33)45-24/h2-9,11,26H,10,12-13H2,1H3,(H,38,43)(H,39,42).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 716.40 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 147099751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).