4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid

C27H32F3N3O3 — CID 118310671

IUPAC4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(OCCCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-17-13-20(16-26(2,3)15-17)33-23-11-10-21(36-12-4-5-24(34)35)14-22(23)32-25(33)31-19-8-6-18(7-9-19)27(28,29)30/h6-11,14,17,20H,4-5,12-13,15-16H2,1-3H3,(H,31,32)(H,34,35)/t17-,20+/m1/s1
InChIKeyIJUSKGQPDMKWHF-XLIONFOSSA-N
MW503.57 g/mol
LogP7.43
Rot. Bonds8

About 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid

4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid (PubChem CID 118310671) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid
PubChem CID118310671
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid
SMILESC[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(OCCCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C27H32F3N3O3/c1-17-13-20(16-26(2,3)15-17)33-23-11-10-21(36-12-4-5-24(34)35)14-22(23)32-25(33)31-19-8-6-18(7-9-19)27(28,29)30/h6-11,14,17,20H,4-5,12-13,15-16H2,1-3H3,(H,31,32)(H,34,35)/t17-,20+/m1/s1
InChIKeyIJUSKGQPDMKWHF-XLIONFOSSA-N
XLogP7.43
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid (CID 118310671) is 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid is C[C@@H]1C[C@H](n2c(Nc3ccc(C(F)(F)F)cc3)nc3cc(OCCCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid?
The InChIKey is IJUSKGQPDMKWHF-XLIONFOSSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-17-13-20(16-26(2,3)15-17)33-23-11-10-21(36-12-4-5-24(34)35)14-22(23)32-25(33)31-19-8-6-18(7-9-19)27(28,29)30/h6-11,14,17,20H,4-5,12-13,15-16H2,1-3H3,(H,31,32)(H,34,35)/t17-,20+/m1/s1.
What are the key properties of 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid?
4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid has a molecular weight of 503.57 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxybutanoic acid is sourced from PubChem (CID 118310671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).