methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate

C25H26F3N3O3 — CID 162572021

IUPACmethyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
SMILESC=C1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)OC)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H26F3N3O3/c1-15-11-18(14-24(2,3)13-15)31-21-10-5-16(22(32)33-4)12-20(21)30-23(31)29-17-6-8-19(9-7-17)34-25(26,27)28/h5-10,12,18H,1,11,13-14H2,2-4H3,(H,29,30)/t18-/m0/s1
InChIKeyRJGSCEDLNYWMDC-SFHVURJKSA-N
MW473.50 g/mol
LogP6.77
Rot. Bonds5

About methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate

methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate (PubChem CID 162572021) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
PubChem CID162572021
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Namemethyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate
SMILESC=C1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)OC)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H26F3N3O3/c1-15-11-18(14-24(2,3)13-15)31-21-10-5-16(22(32)33-4)12-20(21)30-23(31)29-17-6-8-19(9-7-17)34-25(26,27)28/h5-10,12,18H,1,11,13-14H2,2-4H3,(H,29,30)/t18-/m0/s1
InChIKeyRJGSCEDLNYWMDC-SFHVURJKSA-N
XLogP6.77
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 137446873
2-[4-(trifluoromethoxy)anilino]-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 118318553
methyl 2-[4-(trifluoromethoxy)anilino]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 130363770
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
1-[(1R,5R)-3-(hydroxymethyl)-3,5-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 126481775
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
methyl 6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 137446855
(2S)-2-[[1-[(1S)-3,3-dimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 137446837
(2S)-2-[[2-[4-(trifluoromethoxy)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 162596241
methyl 2-[6-methyl-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]acetate
CID 118318726

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate (CID 162572021) is methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate is C=C1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(C(=O)OC)ccc32)CC(C)(C)C1.
What is the InChIKey of methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
The InChIKey is RJGSCEDLNYWMDC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-15-11-18(14-24(2,3)13-15)31-21-10-5-16(22(32)33-4)12-20(21)30-23(31)29-17-6-8-19(9-7-17)34-25(26,27)28/h5-10,12,18H,1,11,13-14H2,2-4H3,(H,29,30)/t18-/m0/s1.
What are the key properties of methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate?
methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R)-3,3-dimethyl-5-methylidenecyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylate is sourced from PubChem (CID 162572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).