3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid

C25H26F3NO4S — CID 68598149

IUPAC3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C25H26F3NO4S/c1-2-6-19(20-9-10-21(34-20)23(32)29-16-13-22(30)31)33-24(25(26,27)28)14-11-18(12-15-24)17-7-4-3-5-8-17/h3-5,7-12,14,19H,2,6,13,15-16H2,1H3,(H,29,32)(H,30,31)/t19-,24-/m1/s1
InChIKeyIXLTZMOWOCEZKW-NTKDMRAZSA-N
MW493.55 g/mol
LogP6.16
Rot. Bonds10

About 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68598149) has the molecular formula C25H26F3NO4S and a molecular weight of 493.55 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID68598149
Molecular FormulaC25H26F3NO4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC Name3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C25H26F3NO4S/c1-2-6-19(20-9-10-21(34-20)23(32)29-16-13-22(30)31)33-24(25(26,27)28)14-11-18(12-15-24)17-7-4-3-5-8-17/h3-5,7-12,14,19H,2,6,13,15-16H2,1H3,(H,29,32)(H,30,31)/t19-,24-/m1/s1
InChIKeyIXLTZMOWOCEZKW-NTKDMRAZSA-N
XLogP6.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68598149) is 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid is CCC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is IXLTZMOWOCEZKW-NTKDMRAZSA-N. The full InChI is InChI=1S/C25H26F3NO4S/c1-2-6-19(20-9-10-21(34-20)23(32)29-16-13-22(30)31)33-24(25(26,27)28)14-11-18(12-15-24)17-7-4-3-5-8-17/h3-5,7-12,14,19H,2,6,13,15-16H2,1H3,(H,29,32)(H,30,31)/t19-,24-/m1/s1.
What are the key properties of 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 493.55 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68598149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).