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

C26H30F3N3O4 — CID 126481776

IUPAC3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)[C@@H]1O
InChIInChI=1S/C26H30F3N3O4/c1-15-12-18(14-25(2,3)23(15)35)32-21-10-4-16(5-11-22(33)34)13-20(21)31-24(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,13,15,18,23,35H,5,11-12,14H2,1-3H3,(H,30,31)(H,33,34)/t15-,18+,23+/m0/s1
InChIKeyBBMYLUZDKNJFQH-TUVUNVSASA-N
MW505.54 g/mol
LogP6.05
Rot. Bonds7

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

3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 126481776) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID126481776
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESC[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)[C@@H]1O
InChIInChI=1S/C26H30F3N3O4/c1-15-12-18(14-25(2,3)23(15)35)32-21-10-4-16(5-11-22(33)34)13-20(21)31-24(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,13,15,18,23,35H,5,11-12,14H2,1-3H3,(H,30,31)(H,33,34)/t15-,18+,23+/m0/s1
InChIKeyBBMYLUZDKNJFQH-TUVUNVSASA-N
XLogP6.05
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 ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 126481776) is 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)[C@@H]1O.
What is the InChIKey of 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is BBMYLUZDKNJFQH-TUVUNVSASA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-15-12-18(14-25(2,3)23(15)35)32-21-10-4-16(5-11-22(33)34)13-20(21)31-24(32)30-17-6-8-19(9-7-17)36-26(27,28)29/h4,6-10,13,15,18,23,35H,5,11-12,14H2,1-3H3,(H,30,31)(H,33,34)/t15-,18+,23+/m0/s1.
What are the key properties of 3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[1-[(1R,4R,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 6.05, 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,5S)-4-hydroxy-3,3,5-trimethylcyclohexyl]-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 126481776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).