(3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one

C25H24F7NO3 — CID 11620578

IUPAC(3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-12(14-8-15(24(27,28)29)10-16(9-14)25(30,31)32)36-21-7-6-18(19-11-20(34)23(35)33-19)22(21)13-2-4-17(26)5-3-13/h2-5,8-10,12,18-22,34H,6-7,11H2,1H3,(H,33,35)/t12-,18+,19+,20-,21+,22+/m1/s1
InChIKeyBDRVVHYVGXCUPM-BAHSQZRCSA-N
MW519.46 g/mol
LogP5.75
Rot. Bonds5

About (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one

(3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one (PubChem CID 11620578) has the molecular formula C25H24F7NO3 and a molecular weight of 519.46 g/mol. Its IUPAC name is (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one
PubChem CID11620578
Molecular FormulaC25H24F7NO3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC Name(3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO3/c1-12(14-8-15(24(27,28)29)10-16(9-14)25(30,31)32)36-21-7-6-18(19-11-20(34)23(35)33-19)22(21)13-2-4-17(26)5-3-13/h2-5,8-10,12,18-22,34H,6-7,11H2,1H3,(H,33,35)/t12-,18+,19+,20-,21+,22+/m1/s1
InChIKeyBDRVVHYVGXCUPM-BAHSQZRCSA-N
XLogP5.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one (CID 11620578) is (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one?
The InChIKey is BDRVVHYVGXCUPM-BAHSQZRCSA-N. The full InChI is InChI=1S/C25H24F7NO3/c1-12(14-8-15(24(27,28)29)10-16(9-14)25(30,31)32)36-21-7-6-18(19-11-20(34)23(35)33-19)22(21)13-2-4-17(26)5-3-13/h2-5,8-10,12,18-22,34H,6-7,11H2,1H3,(H,33,35)/t12-,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one?
(3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 519.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 11620578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).