methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane

C27H36F3N3O3S2 — CID 155290410

IUPACmethyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.S.S
InChIInChI=1S/C27H32F3N3O3.2H2S/c1-17-13-20(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-19-7-9-21(10-8-19)36-27(28,29)30;;/h5,7-11,14,17,20H,6,12-13,15-16H2,1-4H3,(H,31,32);2*1H2/t17-,20+;;/m0../s1
InChIKeyVRHAFWLEFNOOGH-RHXOVYDGSA-N
MW571.73 g/mol
LogP7.40
Rot. Bonds7

About methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane

methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane (PubChem CID 155290410) has the molecular formula C27H36F3N3O3S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane.

Molecular Properties

Compound Namemethyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
PubChem CID155290410
Molecular FormulaC27H36F3N3O3S2
Molecular Weight571.73 g/mol
Exact Mass571.22
IUPAC Namemethyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
SMILESCOC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.S.S
InChIInChI=1S/C27H32F3N3O3.2H2S/c1-17-13-20(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-19-7-9-21(10-8-19)36-27(28,29)30;;/h5,7-11,14,17,20H,6,12-13,15-16H2,1-4H3,(H,31,32);2*1H2/t17-,20+;;/m0../s1
InChIKeyVRHAFWLEFNOOGH-RHXOVYDGSA-N
XLogP7.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide;N,N-dimethyl-3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanamide
CID 158404138
methyl 3-[2-[4-(trifluoromethyl)anilino]-1-[(1S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 130219237
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310546
methyl 3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310275
methyl 3-[2-[4-(difluoromethyl)anilino]-1-[(5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 139419485
tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate;tert-butyl 2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 157085933
methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
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-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetate
CID 118318671
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane?
The IUPAC name of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane (CID 155290410) is methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane.
What is the SMILES notation for methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane?
The canonical SMILES for methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane is COC(=O)CCc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2[C@@H]1C[C@H](C)CC(C)(C)C1.S.S.
What is the InChIKey of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane?
The InChIKey is VRHAFWLEFNOOGH-RHXOVYDGSA-N. The full InChI is InChI=1S/C27H32F3N3O3.2H2S/c1-17-13-20(16-26(2,3)15-17)33-23-11-5-18(6-12-24(34)35-4)14-22(23)32-25(33)31-19-7-9-21(10-8-19)36-27(28,29)30;;/h5,7-11,14,17,20H,6,12-13,15-16H2,1-4H3,(H,31,32);2*1H2/t17-,20+;;/m0../s1.
What are the key properties of methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane?
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane has a molecular weight of 571.73 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane is sourced from PubChem (CID 155290410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).