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

C29H20Cl4F3N5O3S — CID 88573270

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

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 88573270) has the molecular formula C29H20Cl4F3N5O3S and a molecular weight of 717.38 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 88573270
• Molecular Formula: C29H20Cl4F3N5O3S
• Molecular Weight: 717.38 g/mol
• Exact Mass: 715.00
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)c3sccc3Cl)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H20Cl4F3N5O3S/c1-41-21-10-22(44-12-23(35)36)15(27(42)38-14-3-5-19(34)18(32)8-14)9-20(21)39-29(41)40-25-16(30)4-2-13(24(25)33)11-37-28(43)26-17(31)6-7-45-26/h2-10,23H,11-12H2,1H3,(H,37,43)(H,38,42)(H,39,40)
• InChIKey: YPVZRQYETBVCQH-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.38
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 88573270) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)c3sccc3Cl)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-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is YPVZRQYETBVCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl4F3N5O3S/c1-41-21-10-22(44-12-23(35)36)15(27(42)38-14-3-5-19(34)18(32)8-14)9-20(21)39-29(41)40-25-16(30)4-2-13(24(25)33)11-37-28(43)26-17(31)6-7-45-26/h2-10,23H,11-12H2,1H3,(H,37,43)(H,38,42)(H,39,40).

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

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 717.38 g/mol, XLogP of 8.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(3-chlorothiophene-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88573270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).