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

C29H29BrClF2N5O3 — CID 46908736

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

N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 46908736) has the molecular formula C29H29BrClF2N5O3 and a molecular weight of 648.94 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 46908736
• Molecular Formula: C29H29BrClF2N5O3
• Molecular Weight: 648.94 g/mol
• Exact Mass: 647.11
• IUPAC Name: N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2cc(CNC(=O)C(C)(C)C)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H29BrClF2N5O3/c1-29(2,3)27(40)34-14-16-5-10-20(31)21(11-16)36-28-37-22-12-19(26(39)35-18-8-6-17(30)7-9-18)24(41-15-25(32)33)13-23(22)38(28)4/h5-13,25H,14-15H2,1-4H3,(H,34,40)(H,35,39)(H,36,37)
• InChIKey: JVKFXWSUASZQKK-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.94
LogP ≤ 5	7.29
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-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 46908736) is N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

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

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

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

The InChIKey is JVKFXWSUASZQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrClF2N5O3/c1-29(2,3)27(40)34-14-16-5-10-20(31)21(11-16)36-28-37-22-12-19(26(39)35-18-8-6-17(30)7-9-18)24(41-15-25(32)33)13-23(22)38(28)4/h5-13,25H,14-15H2,1-4H3,(H,34,40)(H,35,39)(H,36,37).

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

N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 648.94 g/mol, XLogP of 7.29, 9 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-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 46908736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).