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

C26H26F7NO3 — CID 91610817

IUPAC(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CCC([C@H]2C[C@@](C)(O)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7NO3/c1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)37-21-8-7-19(20-12-24(2,36)23(35)34-20)22(21)14-3-5-18(27)6-4-14/h3-6,9-11,13,19-22,36H,7-8,12H2,1-2H3,(H,34,35)/t13-,19?,20-,21+,22+,24-/m1/s1
InChIKeyBJSFGTVMTKRZML-ZKWQEZKGSA-N
MW533.48 g/mol
LogP6.14
Rot. Bonds5

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

(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one (PubChem CID 91610817) has the molecular formula C26H26F7NO3 and a molecular weight of 533.48 g/mol. Its IUPAC name is (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
PubChem CID91610817
Molecular FormulaC26H26F7NO3
Molecular Weight533.48 g/mol
Exact Mass533.18
IUPAC Name(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CCC([C@H]2C[C@@](C)(O)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F7NO3/c1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)37-21-8-7-19(20-12-24(2,36)23(35)34-20)22(21)14-3-5-18(27)6-4-14/h3-6,9-11,13,19-22,36H,7-8,12H2,1-2H3,(H,34,35)/t13-,19?,20-,21+,22+,24-/m1/s1
InChIKeyBJSFGTVMTKRZML-ZKWQEZKGSA-N
XLogP6.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one (CID 91610817) is (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one is C[C@@H](O[C@H]1CCC([C@H]2C[C@@](C)(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,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one?
The InChIKey is BJSFGTVMTKRZML-ZKWQEZKGSA-N. The full InChI is InChI=1S/C26H26F7NO3/c1-13(15-9-16(25(28,29)30)11-17(10-15)26(31,32)33)37-21-8-7-19(20-12-24(2,36)23(35)34-20)22(21)14-3-5-18(27)6-4-14/h3-6,9-11,13,19-22,36H,7-8,12H2,1-2H3,(H,34,35)/t13-,19?,20-,21+,22+,24-/m1/s1.
What are the key properties of (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one?
(3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one has a molecular weight of 533.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-hydroxy-3-methylpyrrolidin-2-one is sourced from PubChem (CID 91610817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).