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

C22H21F6NO2 — CID 10127439

IUPAC(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one
SMILESC[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C22H21F6NO2/c1-13-11-20(29-19(13)30,16-6-4-3-5-7-16)12-31-14(2)15-8-17(21(23,24)25)10-18(9-15)22(26,27)28/h3-10,13-14H,11-12H2,1-2H3,(H,29,30)/t13-,14+,20+/m0/s1
InChIKeyDMNJGAVZKDLBNT-LRDNONRASA-N
MW445.40 g/mol
LogP5.85
Rot. Bonds5

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

(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one (PubChem CID 10127439) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one
PubChem CID10127439
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one
SMILESC[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O
InChIInChI=1S/C22H21F6NO2/c1-13-11-20(29-19(13)30,16-6-4-3-5-7-16)12-31-14(2)15-8-17(21(23,24)25)10-18(9-15)22(26,27)28/h3-10,13-14H,11-12H2,1-2H3,(H,29,30)/t13-,14+,20+/m0/s1
InChIKeyDMNJGAVZKDLBNT-LRDNONRASA-N
XLogP5.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-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 (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one (CID 10127439) is (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one is C[C@H]1C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1=O.
What is the InChIKey of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is DMNJGAVZKDLBNT-LRDNONRASA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-13-11-20(29-19(13)30,16-6-4-3-5-7-16)12-31-14(2)15-8-17(21(23,24)25)10-18(9-15)22(26,27)28/h3-10,13-14H,11-12H2,1-2H3,(H,29,30)/t13-,14+,20+/m0/s1.
What are the key properties of (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one?
(3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 445.40 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 10127439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).