4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid

C29H30F4N2O5 — CID 118422205

About 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid

4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid (PubChem CID 118422205) has the molecular formula C29H30F4N2O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid
• PubChem CID: 118422205
• Molecular Formula: C29H30F4N2O5
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid
• SMILES: CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C(=O)O)cc1F
• InChI: InChI=1S/C29H30F4N2O5/c1-2-19-10-11-20(35(19)24-12-9-18(28(36)37)15-23(24)30)13-14-38-16-22-26(34-40-27(22)17-7-8-17)21-5-3-4-6-25(21)39-29(31,32)33/h3-6,9,12,15,17,19-20H,2,7-8,10-11,13-14,16H2,1H3,(H,36,37)/t19?,20-/m0/s1
• InChIKey: SXWZWOSMNFHCRX-ANYOKISRSA-N
• XLogP: 7.31
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid (CID 118422205) is 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid is CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1ccc(C(=O)O)cc1F.

What is the InChIKey of 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid?

The InChIKey is SXWZWOSMNFHCRX-ANYOKISRSA-N. The full InChI is InChI=1S/C29H30F4N2O5/c1-2-19-10-11-20(35(19)24-12-9-18(28(36)37)15-23(24)30)13-14-38-16-22-26(34-40-27(22)17-7-8-17)21-5-3-4-6-25(21)39-29(31,32)33/h3-6,9,12,15,17,19-20H,2,7-8,10-11,13-14,16H2,1H3,(H,36,37)/t19?,20-/m0/s1.

What are the key properties of 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid?

4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid has a molecular weight of 562.56 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]ethyl]-5-ethylpyrrolidin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118422205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).