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

C23H23ClF7NO3 — CID 86627381

IUPAC3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid;hydrochloride
SMILESC[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.Cl
InChIInChI=1S/C23H22F7NO3.ClH/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);1H/t12-,18+,19+,21+;/m1./s1
InChIKeyZIEPASOQFNSFSU-ILJJJGPCSA-N
MW529.88 g/mol
LogP6.35
Rot. Bonds7

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

3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid;hydrochloride (PubChem CID 86627381) has the molecular formula C23H23ClF7NO3 and a molecular weight of 529.88 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;hydrochloride.

Molecular Properties

Compound Name3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid;hydrochloride
PubChem CID86627381
Molecular FormulaC23H23ClF7NO3
Molecular Weight529.88 g/mol
Exact Mass529.13
IUPAC Name3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid;hydrochloride
SMILESC[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.Cl
InChIInChI=1S/C23H22F7NO3.ClH/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);1H/t12-,18+,19+,21+;/m1./s1
InChIKeyZIEPASOQFNSFSU-ILJJJGPCSA-N
XLogP6.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.88
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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;hydrochloride?
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;hydrochloride (CID 86627381) is 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is ZIEPASOQFNSFSU-ILJJJGPCSA-N. The full InChI is InChI=1S/C23H22F7NO3.ClH/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);1H/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;hydrochloride?
3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)pyrrolidin-2-yl]propanoic acid;hydrochloride has a molecular weight of 529.88 g/mol, XLogP of 6.35, 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;hydrochloride is sourced from PubChem (CID 86627381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).