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

C25H24F7NO2 — CID 18445929

IUPAC(5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@]1([C@H]2CCC(=O)N2)CCC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO2/c1-14(16-11-17(24(27,28)29)13-18(12-16)25(30,31)32)35-23(21-8-9-22(34)33-21)10-2-3-20(23)15-4-6-19(26)7-5-15/h4-7,11-14,20-21H,2-3,8-10H2,1H3,(H,33,34)/t14-,20-,21-,23-/m1/s1
InChIKeyYBHSSFUYNKCDNS-LXFFLYQHSA-N
MW503.46 g/mol
LogP6.93
Rot. Bonds5

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

(5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one (PubChem CID 18445929) has the molecular formula C25H24F7NO2 and a molecular weight of 503.46 g/mol. Its IUPAC name is (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
PubChem CID18445929
Molecular FormulaC25H24F7NO2
Molecular Weight503.46 g/mol
Exact Mass503.17
IUPAC Name(5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one
SMILESC[C@@H](O[C@]1([C@H]2CCC(=O)N2)CCC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7NO2/c1-14(16-11-17(24(27,28)29)13-18(12-16)25(30,31)32)35-23(21-8-9-22(34)33-21)10-2-3-20(23)15-4-6-19(26)7-5-15/h4-7,11-14,20-21H,2-3,8-10H2,1H3,(H,33,34)/t14-,20-,21-,23-/m1/s1
InChIKeyYBHSSFUYNKCDNS-LXFFLYQHSA-N
XLogP6.93
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 ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one (CID 18445929) is (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one is C[C@@H](O[C@]1([C@H]2CCC(=O)N2)CCC[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
The InChIKey is YBHSSFUYNKCDNS-LXFFLYQHSA-N. The full InChI is InChI=1S/C25H24F7NO2/c1-14(16-11-17(24(27,28)29)13-18(12-16)25(30,31)32)35-23(21-8-9-22(34)33-21)10-2-3-20(23)15-4-6-19(26)7-5-15/h4-7,11-14,20-21H,2-3,8-10H2,1H3,(H,33,34)/t14-,20-,21-,23-/m1/s1.
What are the key properties of (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one?
(5R)-5-[(1R,2R)-1-[(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 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,2R)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]pyrrolidin-2-one is sourced from PubChem (CID 18445929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).