N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C31H25Cl3F6N4O4 — CID 165093126

About N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 165093126) has the molecular formula C31H25Cl3F6N4O4 and a molecular weight of 737.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 165093126
• Molecular Formula: C31H25Cl3F6N4O4
• Molecular Weight: 737.91 g/mol
• Exact Mass: 736.08
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CCC(=O)C3(C(F)(F)F)CCCO3)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C31H25Cl3F6N4O4/c1-44-22-13-23(47-14-25(36)37)17(28(46)41-16-5-7-20(35)19(33)11-16)12-21(22)42-29(44)43-27-18(32)6-3-15(26(27)34)4-8-24(45)30(31(38,39)40)9-2-10-48-30/h3,5-7,11-13,25H,2,4,8-10,14H2,1H3,(H,41,46)(H,42,43)
• InChIKey: XAZXKNWBXXNURR-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
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-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 165093126) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]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-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CCC(=O)C3(C(F)(F)F)CCCO3)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-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is XAZXKNWBXXNURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3F6N4O4/c1-44-22-13-23(47-14-25(36)37)17(28(46)41-16-5-7-20(35)19(33)11-16)12-21(22)42-29(44)43-27-18(32)6-3-15(26(27)34)4-8-24(45)30(31(38,39)40)9-2-10-48-30/h3,5-7,11-13,25H,2,4,8-10,14H2,1H3,(H,41,46)(H,42,43).

What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[3-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 737.91 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 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-oxo-3-[2-(trifluoromethyl)oxolan-2-yl]propyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 165093126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).