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

C27H24Cl3F2N5O2 — CID 56840612

IUPACN-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(F)cc21
InChIInChI=1S/C27H24Cl3F2N5O2/c1-27(2,3)25(39)33-12-13-5-7-16(28)23(22(13)30)36-26-35-20-10-15(19(32)11-21(20)37(26)4)24(38)34-14-6-8-18(31)17(29)9-14/h5-11H,12H2,1-4H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyPGARKUYMPXOIPJ-UHFFFAOYSA-N
MW594.88 g/mol
LogP7.47
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide (PubChem CID 56840612) has the molecular formula C27H24Cl3F2N5O2 and a molecular weight of 594.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
PubChem CID56840612
Molecular FormulaC27H24Cl3F2N5O2
Molecular Weight594.88 g/mol
Exact Mass593.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(F)cc21
InChIInChI=1S/C27H24Cl3F2N5O2/c1-27(2,3)25(39)33-12-13-5-7-16(28)23(22(13)30)36-26-35-20-10-15(19(32)11-21(20)37(26)4)24(38)34-14-6-8-18(31)17(29)9-14/h5-11H,12H2,1-4H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyPGARKUYMPXOIPJ-UHFFFAOYSA-N
XLogP7.47
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

FK-614
CID 9869229
N-((2-chlorophenyl)methyl)-1-(2,5-dimethylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 82017756
1-(3,4-Dichlorobenzyl)-2-Methyl-N-[(1r)-1-Phenylpropyl]-1h-Benzimidazole-5-Carboxamide
CID 44132499
Benzimidazole derivative 12
CID 57336796
2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-propenyl)-1,6-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 9869943
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132174
1-[(2,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132175
1-[(3,5-dichloro-2-pyridinyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132339
N-(4chlorophenethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 2098715
N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 3614184
4-chloro-N-[1-[(1R,5S)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 164615918
4-chloro-N-{1-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 765689

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide (CID 56840612) is N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(F)cc21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
The InChIKey is PGARKUYMPXOIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3F2N5O2/c1-27(2,3)25(39)33-12-13-5-7-16(28)23(22(13)30)36-26-35-20-10-15(19(32)11-21(20)37(26)4)24(38)34-14-6-8-18(31)17(29)9-14/h5-11H,12H2,1-4H3,(H,33,39)(H,34,38)(H,35,36).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide has a molecular weight of 594.88 g/mol, XLogP of 7.47, 6 rotatable bonds, 3 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]anilino]-6-fluoro-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56840612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).