3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C27H31F4N3O3 — CID 118310681

IUPAC3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c(F)c(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F4N3O3/c1-25(2)13-18(14-26(3,4)15-25)34-20-11-5-16(6-12-21(35)36)22(28)23(20)33-24(34)32-17-7-9-19(10-8-17)37-27(29,30)31/h5,7-11,18H,6,12-15H2,1-4H3,(H,32,33)(H,35,36)
InChIKeyMNCMGFHRPPEIRQ-UHFFFAOYSA-N
MW521.56 g/mol
LogP7.61
Rot. Bonds7

About 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 118310681) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID118310681
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c(F)c(CCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H31F4N3O3/c1-25(2)13-18(14-26(3,4)15-25)34-20-11-5-16(6-12-21(35)36)22(28)23(20)33-24(34)32-17-7-9-19(10-8-17)37-27(29,30)31/h5,7-11,18H,6,12-15H2,1-4H3,(H,32,33)(H,35,36)
InChIKeyMNCMGFHRPPEIRQ-UHFFFAOYSA-N
XLogP7.61
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-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-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 118310681) is 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c(F)c(CCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is MNCMGFHRPPEIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c1-25(2)13-18(14-26(3,4)15-25)34-20-11-5-16(6-12-21(35)36)22(28)23(20)33-24(34)32-17-7-9-19(10-8-17)37-27(29,30)31/h5,7-11,18H,6,12-15H2,1-4H3,(H,32,33)(H,35,36).
What are the key properties of 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 521.56 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-1-(3,3,5,5-tetramethylcyclohexyl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 118310681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).