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

C21H18F7NO2 — CID 10216965

IUPAC(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccc(F)cc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F7NO2/c1-12(13-8-15(20(23,24)25)10-16(9-13)21(26,27)28)31-11-19(7-6-18(30)29-19)14-2-4-17(22)5-3-14/h2-5,8-10,12H,6-7,11H2,1H3,(H,29,30)/t12-,19-/m1/s1
InChIKeyQBTUOOYLYMKOKY-CWTRNNRKSA-N
MW449.37 g/mol
LogP5.75
Rot. Bonds5

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

(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 10216965) has the molecular formula C21H18F7NO2 and a molecular weight of 449.37 g/mol. Its IUPAC name is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID10216965
Molecular FormulaC21H18F7NO2
Molecular Weight449.37 g/mol
Exact Mass449.12
IUPAC Name(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one
SMILESC[C@@H](OC[C@@]1(c2ccc(F)cc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F7NO2/c1-12(13-8-15(20(23,24)25)10-16(9-13)21(26,27)28)31-11-19(7-6-18(30)29-19)14-2-4-17(22)5-3-14/h2-5,8-10,12H,6-7,11H2,1H3,(H,29,30)/t12-,19-/m1/s1
InChIKeyQBTUOOYLYMKOKY-CWTRNNRKSA-N
XLogP5.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one (CID 10216965) is (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one is C[C@@H](OC[C@@]1(c2ccc(F)cc2)CCC(=O)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is QBTUOOYLYMKOKY-CWTRNNRKSA-N. The full InChI is InChI=1S/C21H18F7NO2/c1-12(13-8-15(20(23,24)25)10-16(9-13)21(26,27)28)31-11-19(7-6-18(30)29-19)14-2-4-17(22)5-3-14/h2-5,8-10,12H,6-7,11H2,1H3,(H,29,30)/t12-,19-/m1/s1.
What are the key properties of (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one?
(5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 449.37 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 10216965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).