3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid

C31H32F3NO4 — CID 24765047

IUPAC3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCC2(c3ccc(C(=O)NCCC(=O)O)cc3)CCCC2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H32F3NO4/c1-20-17-26(18-21(2)28(20)22-5-11-25(12-6-22)31(32,33)34)39-19-30(14-3-4-15-30)24-9-7-23(8-10-24)29(38)35-16-13-27(36)37/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyFINBRVSZDWCTRD-UHFFFAOYSA-N
MW539.59 g/mol
LogP7.08
Rot. Bonds9

About 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid (PubChem CID 24765047) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
PubChem CID24765047
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OCC2(c3ccc(C(=O)NCCC(=O)O)cc3)CCCC2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H32F3NO4/c1-20-17-26(18-21(2)28(20)22-5-11-25(12-6-22)31(32,33)34)39-19-30(14-3-4-15-30)24-9-7-23(8-10-24)29(38)35-16-13-27(36)37/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyFINBRVSZDWCTRD-UHFFFAOYSA-N
XLogP7.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid (CID 24765047) is 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid is Cc1cc(OCC2(c3ccc(C(=O)NCCC(=O)O)cc3)CCCC2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid?
The InChIKey is FINBRVSZDWCTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-20-17-26(18-21(2)28(20)22-5-11-25(12-6-22)31(32,33)34)39-19-30(14-3-4-15-30)24-9-7-23(8-10-24)29(38)35-16-13-27(36)37/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid has a molecular weight of 539.59 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]cyclopentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24765047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).