3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid

C23H22F7NO3 — CID 86627382

About 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid

3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid (PubChem CID 86627382) has the molecular formula C23H22F7NO3 and a molecular weight of 493.42 g/mol. Its IUPAC name is 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid
• PubChem CID: 86627382
• Molecular Formula: C23H22F7NO3
• Molecular Weight: 493.42 g/mol
• Exact Mass: 493.15
• IUPAC Name: 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid
• SMILES: C[C@@H](O[C@H]1CN[C@@H](CCC(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F7NO3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)34-19-11-31-18(6-7-20(32)33)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21,31H,6-7,11H2,1H3,(H,32,33)/t12-,18+,19+,21+/m1/s1
• InChIKey: UMTNLGILEXIWQB-MJRZITLZSA-N
• XLogP: 5.93
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.42
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid (CID 86627382) is 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid is C[C@@H](O[C@H]1CN[C@@H](CCC(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid?

The InChIKey is UMTNLGILEXIWQB-MJRZITLZSA-N. The full InChI is InChI=1S/C23H22F7NO3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)34-19-11-31-18(6-7-20(32)33)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21,31H,6-7,11H2,1H3,(H,32,33)/t12-,18+,19+,21+/m1/s1.

What are the key properties of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid?

3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid has a molecular weight of 493.42 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 86627382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).