1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide

C30H30Cl3F3N6O2 — CID 123800814

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide
SMILESCN(CC(F)F)c1cc2c(cc1C(N)=O)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C30H30Cl3F3N6O2/c1-30(2,3)28(44)38-12-16-6-7-18(31)26(25(16)33)40-29-39-21-10-17(27(37)43)22(41(4)14-24(35)36)11-23(21)42(29)13-15-5-8-20(34)19(32)9-15/h5-11,24H,12-14H2,1-4H3,(H2,37,43)(H,38,44)(H,39,40)
InChIKeyJAPGTFJWGPLMBB-UHFFFAOYSA-N
MW669.96 g/mol
LogP7.39
Rot. Bonds10

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide

1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide (PubChem CID 123800814) has the molecular formula C30H30Cl3F3N6O2 and a molecular weight of 669.96 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide
PubChem CID123800814
Molecular FormulaC30H30Cl3F3N6O2
Molecular Weight669.96 g/mol
Exact Mass668.14
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide
SMILESCN(CC(F)F)c1cc2c(cc1C(N)=O)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C30H30Cl3F3N6O2/c1-30(2,3)28(44)38-12-16-6-7-18(31)26(25(16)33)40-29-39-21-10-17(27(37)43)22(41(4)14-24(35)36)11-23(21)42(29)13-15-5-8-20(34)19(32)9-15/h5-11,24H,12-14H2,1-4H3,(H2,37,43)(H,38,44)(H,39,40)
InChIKeyJAPGTFJWGPLMBB-UHFFFAOYSA-N
XLogP7.39
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.96
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 56840615
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
CID 88573287
CID 88573287
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
CID 123723505
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(4,4-difluoropiperidin-1-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 67978881
1-(3-amino-3-oxopropyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide
CID 67978820
ethyl 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazole-5-carboxylate
CID 67957576
N-[[2,4-dichloro-3-[[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 123940270
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56839528
N'-[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 172697244
6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
CID 147278105
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxamide
CID 59529815

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide (CID 123800814) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide is CN(CC(F)F)c1cc2c(cc1C(N)=O)nc(Nc1c(Cl)ccc(CNC(=O)C(C)(C)C)c1Cl)n2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide?
The InChIKey is JAPGTFJWGPLMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl3F3N6O2/c1-30(2,3)28(44)38-12-16-6-7-18(31)26(25(16)33)40-29-39-21-10-17(27(37)43)22(41(4)14-24(35)36)11-23(21)42(29)13-15-5-8-20(34)19(32)9-15/h5-11,24H,12-14H2,1-4H3,(H2,37,43)(H,38,44)(H,39,40).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide has a molecular weight of 669.96 g/mol, XLogP of 7.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-[2,2-difluoroethyl(methyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 123800814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).