4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one

C25H28Cl2FN3O2 — CID 90938406

IUPAC4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)C=CCC1CCCCC1)nc(NC1C(Cl)=CC=C(Cl)C1F)n2C
InChIInChI=1S/C25H28Cl2FN3O2/c1-31-20-14-22(33-2)16(21(32)10-6-9-15-7-4-3-5-8-15)13-19(20)29-25(31)30-24-18(27)12-11-17(26)23(24)28/h6,10-15,23-24H,3-5,7-9H2,1-2H3,(H,29,30)
InChIKeyWUMVWRINSVGBOD-UHFFFAOYSA-N
MW492.42 g/mol
LogP6.67
Rot. Bonds7

About 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one

4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one (PubChem CID 90938406) has the molecular formula C25H28Cl2FN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one
PubChem CID90938406
Molecular FormulaC25H28Cl2FN3O2
Molecular Weight492.42 g/mol
Exact Mass491.15
IUPAC Name4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one
SMILESCOc1cc2c(cc1C(=O)C=CCC1CCCCC1)nc(NC1C(Cl)=CC=C(Cl)C1F)n2C
InChIInChI=1S/C25H28Cl2FN3O2/c1-31-20-14-22(33-2)16(21(32)10-6-9-15-7-4-3-5-8-15)13-19(20)29-25(31)30-24-18(27)12-11-17(26)23(24)28/h6,10-15,23-24H,3-5,7-9H2,1-2H3,(H,29,30)
InChIKeyWUMVWRINSVGBOD-UHFFFAOYSA-N
XLogP6.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Vipoglanstat
CID 56649447
5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
5-Substituted 1-Phenylbenzimidazole 44
CID 5328534
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
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
1-[(2-methoxyphenyl)methyl]-N-[(1R)-1-phenylpropyl]-1H-1,3-benzodiazole-5-carboxamide
CID 44132012
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-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 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one?
The IUPAC name of 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one (CID 90938406) is 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one.
What is the SMILES notation for 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one?
The canonical SMILES for 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one is COc1cc2c(cc1C(=O)C=CCC1CCCCC1)nc(NC1C(Cl)=CC=C(Cl)C1F)n2C.
What is the InChIKey of 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one?
The InChIKey is WUMVWRINSVGBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O2/c1-31-20-14-22(33-2)16(21(32)10-6-9-15-7-4-3-5-8-15)13-19(20)29-25(31)30-24-18(27)12-11-17(26)23(24)28/h6,10-15,23-24H,3-5,7-9H2,1-2H3,(H,29,30).
What are the key properties of 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one?
4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one has a molecular weight of 492.42 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[2-[(2,5-dichloro-6-fluorocyclohexa-2,4-dien-1-yl)amino]-6-methoxy-1-methylbenzimidazol-5-yl]but-2-en-1-one is sourced from PubChem (CID 90938406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).