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

C29H23Cl3F3N7O3 — CID 88865662

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

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 88865662) has the molecular formula C29H23Cl3F3N7O3 and a molecular weight of 680.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-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-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 88865662
• Molecular Formula: C29H23Cl3F3N7O3
• Molecular Weight: 680.90 g/mol
• Exact Mass: 679.09
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1ccnc1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)c(OCC(F)F)cc3n2C)c1Cl
• InChI: InChI=1S/C29H23Cl3F3N7O3/c1-41-8-7-36-26(41)28(44)37-12-14-3-5-17(30)25(24(14)32)40-29-39-20-10-16(22(45-13-23(34)35)11-21(20)42(29)2)27(43)38-15-4-6-19(33)18(31)9-15/h3-11,23H,12-13H2,1-2H3,(H,37,44)(H,38,43)(H,39,40)
• InChIKey: HQKBRMNHOJBOSZ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 115.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-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-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 88865662) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-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-[[(1-methylimidazole-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-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1ccnc1C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)Nc4ccc(F)c(Cl)c4)c(OCC(F)F)cc3n2C)c1Cl.

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

The InChIKey is HQKBRMNHOJBOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3F3N7O3/c1-41-8-7-36-26(41)28(44)37-12-14-3-5-17(30)25(24(14)32)40-29-39-20-10-16(22(45-13-23(34)35)11-21(20)42(29)2)27(43)38-15-4-6-19(33)18(31)9-15/h3-11,23H,12-13H2,1-2H3,(H,37,44)(H,38,43)(H,39,40).

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

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 680.90 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[[(1-methylimidazole-2-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 88865662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).