2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid

C28H33F3N4O5 — CID 118310315

IUPAC2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)CC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C28H33F3N4O5/c1-17-11-19(14-27(2,3)13-17)35-23-10-9-21(39-16-24(36)34(4)15-25(37)38)12-22(23)33-26(35)32-18-5-7-20(8-6-18)40-28(29,30)31/h5-10,12,17,19H,11,13-16H2,1-4H3,(H,32,33)(H,37,38)/t17-,19+/m1/s1
InChIKeyHYEGARMRVAIGDN-MJGOQNOKSA-N
MW562.59 g/mol
LogP5.99
Rot. Bonds9

About 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid

2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid (PubChem CID 118310315) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
PubChem CID118310315
Molecular FormulaC28H33F3N4O5
Molecular Weight562.59 g/mol
Exact Mass562.24
IUPAC Name2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)CC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C28H33F3N4O5/c1-17-11-19(14-27(2,3)13-17)35-23-10-9-21(39-16-24(36)34(4)15-25(37)38)12-22(23)33-26(35)32-18-5-7-20(8-6-18)40-28(29,30)31/h5-10,12,17,19H,11,13-16H2,1-4H3,(H,32,33)(H,37,38)/t17-,19+/m1/s1
InChIKeyHYEGARMRVAIGDN-MJGOQNOKSA-N
XLogP5.99
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid 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-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310768
2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[[(1R,5S)-3,3,5-trimethylcyclohexyl]methyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid
CID 144901848
methyl 2-[[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetate
CID 118310284
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
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
N-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetamide
CID 118318469
N-(3-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetamide
CID 130203417
N-(2-methylphenyl)-2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetamide
CID 118310665
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598
N-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]cyclopropanecarboxamide
CID 118311129
2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
CID 118310354

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid (CID 118310315) is 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid is C[C@@H]1C[C@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)N(C)CC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
The InChIKey is HYEGARMRVAIGDN-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H33F3N4O5/c1-17-11-19(14-27(2,3)13-17)35-23-10-9-21(39-16-24(36)34(4)15-25(37)38)12-22(23)33-26(35)32-18-5-7-20(8-6-18)40-28(29,30)31/h5-10,12,17,19H,11,13-16H2,1-4H3,(H,32,33)(H,37,38)/t17-,19+/m1/s1.
What are the key properties of 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid?
2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid has a molecular weight of 562.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetyl]amino]acetic acid is sourced from PubChem (CID 118310315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).