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

C24H24F3NO4S — CID 68599298

IUPAC3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C24H24F3NO4S/c1-2-18(19-8-9-20(33-19)22(31)28-15-12-21(29)30)32-23(24(25,26)27)13-10-17(11-14-23)16-6-4-3-5-7-16/h3-11,13,18H,2,12,14-15H2,1H3,(H,28,31)(H,29,30)/t18-,23-/m1/s1
InChIKeyVZXZBAIXHMAYIH-WZONZLPQSA-N
MW479.52 g/mol
LogP5.76
Rot. Bonds9

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

3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68599298) has the molecular formula C24H24F3NO4S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID68599298
Molecular FormulaC24H24F3NO4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Name3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC[C@@H](O[C@]1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C24H24F3NO4S/c1-2-18(19-8-9-20(33-19)22(31)28-15-12-21(29)30)32-23(24(25,26)27)13-10-17(11-14-23)16-6-4-3-5-7-16/h3-11,13,18H,2,12,14-15H2,1H3,(H,28,31)(H,29,30)/t18-,23-/m1/s1
InChIKeyVZXZBAIXHMAYIH-WZONZLPQSA-N
XLogP5.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.76
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]oxypropyl]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]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68599298) is 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]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]oxypropyl]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]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid is CC[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]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is VZXZBAIXHMAYIH-WZONZLPQSA-N. The full InChI is InChI=1S/C24H24F3NO4S/c1-2-18(19-8-9-20(33-19)22(31)28-15-12-21(29)30)32-23(24(25,26)27)13-10-17(11-14-23)16-6-4-3-5-7-16/h3-11,13,18H,2,12,14-15H2,1H3,(H,28,31)(H,29,30)/t18-,23-/m1/s1.
What are the key properties of 3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 479.52 g/mol, XLogP of 5.76, 9 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]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68599298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).