N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C31H23BrCl2F3N5O3 — CID 46908639

About N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 46908639) has the molecular formula C31H23BrCl2F3N5O3 and a molecular weight of 721.36 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 46908639
• Molecular Formula: C31H23BrCl2F3N5O3
• Molecular Weight: 721.36 g/mol
• Exact Mass: 719.03
• IUPAC Name: N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
• InChI: InChI=1S/C31H23BrCl2F3N5O3/c1-42-25-13-26(45-15-27(36)37)19(29(43)39-18-8-6-17(32)7-9-18)12-24(25)41-31(42)40-23-11-16(5-10-20(23)33)14-38-30(44)28-21(34)3-2-4-22(28)35/h2-13,27H,14-15H2,1H3,(H,38,44)(H,39,43)(H,40,41)
• InChIKey: HIFGAYLSWBCYOO-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.36
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 46908639) is N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.

What is the InChIKey of N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is HIFGAYLSWBCYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrCl2F3N5O3/c1-42-25-13-26(45-15-27(36)37)19(29(43)39-18-8-6-17(32)7-9-18)12-24(25)41-31(42)40-23-11-16(5-10-20(23)33)14-38-30(44)28-21(34)3-2-4-22(28)35/h2-13,27H,14-15H2,1H3,(H,38,44)(H,39,43)(H,40,41).

What are the key properties of N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 721.36 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 46908639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).