[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite

C30H33FN4O3 — CID 139419753

IUPAC[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite
SMILESCc1cccc(NC(=O)COc2ccc3c(c2)nc(Nc2ccc(OF)cc2)n3C2CCCC(C)(C)C2)c1
InChIInChI=1S/C30H33FN4O3/c1-20-6-4-7-22(16-20)32-28(36)19-37-25-13-14-27-26(17-25)34-29(33-21-9-11-24(38-31)12-10-21)35(27)23-8-5-15-30(2,3)18-23/h4,6-7,9-14,16-17,23H,5,8,15,18-19H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyMOYMQMLIFQDODR-UHFFFAOYSA-N
MW516.62 g/mol
LogP7.51
Rot. Bonds8

About [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite

[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite (PubChem CID 139419753) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite
PubChem CID139419753
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite
SMILESCc1cccc(NC(=O)COc2ccc3c(c2)nc(Nc2ccc(OF)cc2)n3C2CCCC(C)(C)C2)c1
InChIInChI=1S/C30H33FN4O3/c1-20-6-4-7-22(16-20)32-28(36)19-37-25-13-14-27-26(17-25)34-29(33-21-9-11-24(38-31)12-10-21)35(27)23-8-5-15-30(2,3)18-23/h4,6-7,9-14,16-17,23H,5,8,15,18-19H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyMOYMQMLIFQDODR-UHFFFAOYSA-N
XLogP7.51
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 123809386
N-(3-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetamide
CID 130203417
2-[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 123587963
methyl 2-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]-methylamino]acetate
CID 123583973
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137446837
methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
2-[2-(4-cyanoanilino)-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 139419409
2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 118310354
N,N-dimethyl-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310768
2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxy-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 118310419

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite?
The IUPAC name of [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite (CID 139419753) is [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite.
What is the SMILES notation for [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite?
The canonical SMILES for [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite is Cc1cccc(NC(=O)COc2ccc3c(c2)nc(Nc2ccc(OF)cc2)n3C2CCCC(C)(C)C2)c1.
What is the InChIKey of [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite?
The InChIKey is MOYMQMLIFQDODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-20-6-4-7-22(16-20)32-28(36)19-37-25-13-14-27-26(17-25)34-29(33-21-9-11-24(38-31)12-10-21)35(27)23-8-5-15-30(2,3)18-23/h4,6-7,9-14,16-17,23H,5,8,15,18-19H2,1-3H3,(H,32,36)(H,33,34).
What are the key properties of [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite?
[4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite has a molecular weight of 516.62 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3,3-dimethylcyclohexyl)-5-[2-(3-methylanilino)-2-oxoethoxy]benzimidazol-2-yl]amino]phenyl] hypofluorite is sourced from PubChem (CID 139419753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).