(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid

C27H23F3N2O5 — CID 143640523

About (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid

(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143640523) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 143640523
• Molecular Formula: C27H23F3N2O5
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.16
• IUPAC Name: (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid
• SMILES: O=C(O)C[C@@H](c1ccc(OCc2cccc(NC(=O)C3=CCC(C(F)(F)F)C=C3)c2)cc1)c1ccon1
• InChI: InChI=1S/C27H23F3N2O5/c28-27(29,30)20-8-4-19(5-9-20)26(35)31-21-3-1-2-17(14-21)16-36-22-10-6-18(7-11-22)23(15-25(33)34)24-12-13-37-32-24/h1-8,10-14,20,23H,9,15-16H2,(H,31,35)(H,33,34)/t20?,23-/m0/s1
• InChIKey: CFIXGFUBJPPZMF-AKRCKQFNSA-N
• XLogP: 5.86
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid (CID 143640523) is (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid is O=C(O)C[C@@H](c1ccc(OCc2cccc(NC(=O)C3=CCC(C(F)(F)F)C=C3)c2)cc1)c1ccon1.

What is the InChIKey of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is CFIXGFUBJPPZMF-AKRCKQFNSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c28-27(29,30)20-8-4-19(5-9-20)26(35)31-21-3-1-2-17(14-21)16-36-22-10-6-18(7-11-22)23(15-25(33)34)24-12-13-37-32-24/h1-8,10-14,20,23H,9,15-16H2,(H,31,35)(H,33,34)/t20?,23-/m0/s1.

What are the key properties of (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid?

(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 512.48 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143640523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).