4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one

C26H30Cl2FN3O2 — CID 90696270

IUPAC4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one
SMILESCCOc1cc2c(cc1C(=O)CCCC1CCCCC1)nc(Nc1c(Cl)ccc(Cl)c1F)n2C
InChIInChI=1S/C26H30Cl2FN3O2/c1-3-34-23-15-21-20(14-17(23)22(33)11-7-10-16-8-5-4-6-9-16)30-26(32(21)2)31-25-19(28)13-12-18(27)24(25)29/h12-16H,3-11H2,1-2H3,(H,30,31)
InChIKeyUICXDTJIQOTHPF-UHFFFAOYSA-N
MW506.45 g/mol
LogP8.09
Rot. Bonds9

About 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one

4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one (PubChem CID 90696270) has the molecular formula C26H30Cl2FN3O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one
PubChem CID90696270
Molecular FormulaC26H30Cl2FN3O2
Molecular Weight506.45 g/mol
Exact Mass505.17
IUPAC Name4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one
SMILESCCOc1cc2c(cc1C(=O)CCCC1CCCCC1)nc(Nc1c(Cl)ccc(Cl)c1F)n2C
InChIInChI=1S/C26H30Cl2FN3O2/c1-3-34-23-15-21-20(14-17(23)22(33)11-7-10-16-8-5-4-6-9-16)30-26(32(21)2)31-25-19(28)13-12-18(27)24(25)29/h12-16H,3-11H2,1-2H3,(H,30,31)
InChIKeyUICXDTJIQOTHPF-UHFFFAOYSA-N
XLogP8.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-chloro-6-fluoroanilino)-N-(cyclohexylmethyl)-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56969375
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-chloro-6-fluorophenyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970444
2-[(2-Chloro-6-methylphenyl)amino]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970445
2-[(2-Chloro-6-fluorophenyl)amino]-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970656
2-((2-Chloro-6-fluorophenyl)amino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56971113

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one?
The IUPAC name of 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one (CID 90696270) is 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one.
What is the SMILES notation for 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one?
The canonical SMILES for 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one is CCOc1cc2c(cc1C(=O)CCCC1CCCCC1)nc(Nc1c(Cl)ccc(Cl)c1F)n2C.
What is the InChIKey of 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one?
The InChIKey is UICXDTJIQOTHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2FN3O2/c1-3-34-23-15-21-20(14-17(23)22(33)11-7-10-16-8-5-4-6-9-16)30-26(32(21)2)31-25-19(28)13-12-18(27)24(25)29/h12-16H,3-11H2,1-2H3,(H,30,31).
What are the key properties of 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one?
4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one has a molecular weight of 506.45 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-ethoxy-1-methylbenzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 90696270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).