3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C26H30F3N3O4 — CID 135260375

IUPAC3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)C[C@H](O)CC[C@@]1(C)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(=O)O)ccc21
InChIInChI=1S/C26H30F3N3O4/c1-24(2)15-18(33)12-13-25(24,3)32-21-10-4-16(5-11-22(34)35)14-20(21)31-23(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,14,18,33H,5,11-13,15H2,1-3H3,(H,30,31)(H,34,35)/t18-,25-/m1/s1
InChIKeyZICNQODJAVDNIG-IQGLISFBSA-N
MW505.54 g/mol
LogP5.98
Rot. Bonds7

About 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 135260375) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID135260375
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)C[C@H](O)CC[C@@]1(C)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(=O)O)ccc21
InChIInChI=1S/C26H30F3N3O4/c1-24(2)15-18(33)12-13-25(24,3)32-21-10-4-16(5-11-22(34)35)14-20(21)31-23(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,14,18,33H,5,11-13,15H2,1-3H3,(H,30,31)(H,34,35)/t18-,25-/m1/s1
InChIKeyZICNQODJAVDNIG-IQGLISFBSA-N
XLogP5.98
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic 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

3-[1-[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573835
3-[1-[(2S)-5-methyl-2-propan-2-ylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 138488133
methyl 3-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate;sulfane
CID 155290410
3-[1-[(1S)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573836
3-[1-[(1R)-6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 156573837
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
3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid
CID 162611262
3-[1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]propanoic acid
CID 162610453
3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
CID 162610441
3-[[1-(3,3-dimethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 123745051
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]propanoic acid
CID 118310295
2-[1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxyacetic acid
CID 118310598

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 135260375) is 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)C[C@H](O)CC[C@@]1(C)n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(CCC(=O)O)ccc21.
What is the InChIKey of 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is ZICNQODJAVDNIG-IQGLISFBSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-24(2)15-18(33)12-13-25(24,3)32-21-10-4-16(5-11-22(34)35)14-20(21)31-23(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,14,18,33H,5,11-13,15H2,1-3H3,(H,30,31)(H,34,35)/t18-,25-/m1/s1.
What are the key properties of 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 135260375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).