N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C29H23Cl3F6N4O4 — CID 153026409

IUPACN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(O)C(F)(F)F)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21
InChIInChI=1S/C29H23Cl3F6N4O4/c1-28(45,29(36,37)38)27(44)39-11-13-3-5-17(30)15(25(13)32)9-24-41-20-8-16(22(46-12-23(34)35)10-21(20)42(24)2)26(43)40-14-4-6-19(33)18(31)7-14/h3-8,10,23,45H,9,11-12H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyVCYJLGDYLAYXLM-UHFFFAOYSA-N
MW711.87 g/mol
LogP7.09
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 153026409) has the molecular formula C29H23Cl3F6N4O4 and a molecular weight of 711.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID153026409
Molecular FormulaC29H23Cl3F6N4O4
Molecular Weight711.87 g/mol
Exact Mass710.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(O)C(F)(F)F)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCC(F)F)cc21
InChIInChI=1S/C29H23Cl3F6N4O4/c1-28(45,29(36,37)38)27(44)39-11-13-3-5-17(30)15(25(13)32)9-24-41-20-8-16(22(46-12-23(34)35)10-21(20)42(24)2)26(43)40-14-4-6-19(33)18(31)7-14/h3-8,10,23,45H,9,11-12H2,1-2H3,(H,39,44)(H,40,43)
InChIKeyVCYJLGDYLAYXLM-UHFFFAOYSA-N
XLogP7.09
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide with MolForge

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Related Compounds

Vipoglanstat
CID 56649447
N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 86669641
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908258
N-(4-Bromo-phenyl)-2-(2-chloro-5-{[(tert-butylcarbonyl)-amino]-methyl}-phenylamino)-6-(2,2-difluoro-ethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 46908736
N-(4-chloro-2-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837793
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,2-trifluoroethyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969601
2-(2,6-dichloroanilino)-7,7-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969811
2-(2,6-dichloroanilino)-N-(2,6-difluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970017
2-(2,6-dichloroanilino)-N-(4,4-difluorocyclohexyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970021
2-((2-Chloro-6-fluorophenyl)amino)-N-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56971116
2-((2-Chloro-6-fluorophenyl)amino)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503330
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(3-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503476

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 153026409) is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(O)C(F)(F)F)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-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is VCYJLGDYLAYXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3F6N4O4/c1-28(45,29(36,37)38)27(44)39-11-13-3-5-17(30)15(25(13)32)9-24-41-20-8-16(22(46-12-23(34)35)10-21(20)42(24)2)26(43)40-14-4-6-19(33)18(31)7-14/h3-8,10,23,45H,9,11-12H2,1-2H3,(H,39,44)(H,40,43).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 711.87 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 153026409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).