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

C25H24F7NO2 — CID 11504307

IUPAC(5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H]([C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO2/c1-13(15-10-16(24(27,28)29)12-17(11-15)25(30,31)32)35-21-8-6-19(20-7-9-22(34)33-20)23(21)14-2-4-18(26)5-3-14/h2-5,10-13,19-21,23H,6-9H2,1H3,(H,33,34)/t13-,19+,20+,21+,23+/m1/s1
InChIKeyHHKXVOMTLQOAAH-CLPABJBASA-N
MW503.46 g/mol
LogP6.78
Rot. Bonds5

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

(5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one (PubChem CID 11504307) has the molecular formula C25H24F7NO2 and a molecular weight of 503.46 g/mol. Its IUPAC name is (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
PubChem CID11504307
Molecular FormulaC25H24F7NO2
Molecular Weight503.46 g/mol
Exact Mass503.17
IUPAC Name(5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H]([C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO2/c1-13(15-10-16(24(27,28)29)12-17(11-15)25(30,31)32)35-21-8-6-19(20-7-9-22(34)33-20)23(21)14-2-4-18(26)5-3-14/h2-5,10-13,19-21,23H,6-9H2,1H3,(H,33,34)/t13-,19+,20+,21+,23+/m1/s1
InChIKeyHHKXVOMTLQOAAH-CLPABJBASA-N
XLogP6.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one (CID 11504307) is (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H]([C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The InChIKey is HHKXVOMTLQOAAH-CLPABJBASA-N. The full InChI is InChI=1S/C25H24F7NO2/c1-13(15-10-16(24(27,28)29)12-17(11-15)25(30,31)32)35-21-8-6-19(20-7-9-22(34)33-20)23(21)14-2-4-18(26)5-3-14/h2-5,10-13,19-21,23H,6-9H2,1H3,(H,33,34)/t13-,19+,20+,21+,23+/m1/s1.
What are the key properties of (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
(5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one has a molecular weight of 503.46 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one is sourced from PubChem (CID 11504307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).