N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C30H29Cl3F2N4O3 — CID 159740937

IUPACN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCCF)cc21
InChIInChI=1S/C30H29Cl3F2N4O3/c1-30(2,3)29(41)36-15-16-5-7-20(31)18(27(16)33)13-26-38-23-12-19(25(42-10-9-34)14-24(23)39(26)4)28(40)37-17-6-8-22(35)21(32)11-17/h5-8,11-12,14H,9-10,13,15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyNCLHAUPSWXEPJY-UHFFFAOYSA-N
MW637.94 g/mol
LogP7.53
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 159740937) has the molecular formula C30H29Cl3F2N4O3 and a molecular weight of 637.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID159740937
Molecular FormulaC30H29Cl3F2N4O3
Molecular Weight637.94 g/mol
Exact Mass636.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCCF)cc21
InChIInChI=1S/C30H29Cl3F2N4O3/c1-30(2,3)29(41)36-15-16-5-7-20(31)18(27(16)33)13-26-38-23-12-19(25(42-10-9-34)14-24(23)39(26)4)28(40)37-17-6-8-22(35)21(32)11-17/h5-8,11-12,14H,9-10,13,15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyNCLHAUPSWXEPJY-UHFFFAOYSA-N
XLogP7.53
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.94
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 147099751
N-(5-chloro-3-methyl-2-pyridinyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 160734102
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 149319270
N-(4-chloro-3-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-1-methyl-6-(4-methylpiperidin-1-yl)benzimidazole-5-carboxamide
CID 149167017
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]methyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 159725770
2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-[ethyl(methyl)amino]-1-methyl-N-(4-methylphenyl)benzimidazole-5-carboxamide
CID 157479338
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
2-[[2,6-dichloro-3-[[(3-hydroxy-2,2-dimethylpropanoyl)amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 159613854
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3,3-difluorocyclobutyl)amino]-1-methylbenzimidazole-5-carboxamide
CID 88539172
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 67978899
CID 88573287
CID 88573287
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 159740937) is N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(OCCF)cc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is NCLHAUPSWXEPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl3F2N4O3/c1-30(2,3)29(41)36-15-16-5-7-20(31)18(27(16)33)13-26-38-23-12-19(25(42-10-9-34)14-24(23)39(26)4)28(40)37-17-6-8-22(35)21(32)11-17/h5-8,11-12,14H,9-10,13,15H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 637.94 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2-fluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 159740937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).