1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one

C24H27F3N2O — CID 54473974

IUPAC1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)CCCN1[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H27F3N2O/c25-24(26,27)20-12-10-18(11-13-20)21-9-6-16-29(23(21)30)22(17-28-14-4-5-15-28)19-7-2-1-3-8-19/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2/t21?,22-/m1/s1
InChIKeyXKGNYBMKHMHCJO-FOIFJWKZSA-N
MW416.49 g/mol
LogP5.25
Rot. Bonds5

About 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one

1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one (PubChem CID 54473974) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
PubChem CID54473974
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)CCCN1[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H27F3N2O/c25-24(26,27)20-12-10-18(11-13-20)21-9-6-16-29(23(21)30)22(17-28-14-4-5-15-28)19-7-2-1-3-8-19/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2/t21?,22-/m1/s1
InChIKeyXKGNYBMKHMHCJO-FOIFJWKZSA-N
XLogP5.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)piperidin-2-one
CID 19421901
3-(3,4-dichlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)piperidine-2,4-dione
CID 19421899
N-[[4-[7-oxo-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-6-yl]phenyl]methyl]methanesulfonamide
CID 22573219
3-(3,4-dichlorophenyl)-1-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]piperidin-2-one
CID 18655772
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 54775908
(2S)-2-cyclopropyl-4-phenyl-3-(1-phenyl-2-pyrrolidin-1-ylethyl)-2H-1,3-thiazole
CID 66685201
3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 117244790
1-[2-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 122035694
1-amino-3-phenylpiperidin-2-one
CID 66839021
1-[2-phenyl-2-[3-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 117068544
(2S)-1-[(1R)-2-methoxy-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]aziridine
CID 12030449

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The IUPAC name of 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one (CID 54473974) is 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The canonical SMILES for 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one is O=C1C(c2ccc(C(F)(F)F)cc2)CCCN1[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The InChIKey is XKGNYBMKHMHCJO-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H27F3N2O/c25-24(26,27)20-12-10-18(11-13-20)21-9-6-16-29(23(21)30)22(17-28-14-4-5-15-28)19-7-2-1-3-8-19/h1-3,7-8,10-13,21-22H,4-6,9,14-17H2/t21?,22-/m1/s1.
What are the key properties of 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one?
1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one has a molecular weight of 416.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-3-[4-(trifluoromethyl)phenyl]piperidin-2-one is sourced from PubChem (CID 54473974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).