3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one

C17H21F3N2O2 — CID 84597077

IUPAC3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C1C(N2CC[C@@H](O)C2)CCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)13-4-1-3-12(9-13)10-22-7-2-5-15(16(22)24)21-8-6-14(23)11-21/h1,3-4,9,14-15,23H,2,5-8,10-11H2/t14-,15?/m1/s1
InChIKeyVGSAWAUVAVGJQW-GICMACPYSA-N
MW342.36 g/mol
LogP2.26
Rot. Bonds3

About 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one

3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 84597077) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID84597077
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESO=C1C(N2CC[C@@H](O)C2)CCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)13-4-1-3-12(9-13)10-22-7-2-5-15(16(22)24)21-8-6-14(23)11-21/h1,3-4,9,14-15,23H,2,5-8,10-11H2/t14-,15?/m1/s1
InChIKeyVGSAWAUVAVGJQW-GICMACPYSA-N
XLogP2.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The IUPAC name of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 84597077) is 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is O=C1C(N2CC[C@@H](O)C2)CCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The InChIKey is VGSAWAUVAVGJQW-GICMACPYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)13-4-1-3-12(9-13)10-22-7-2-5-15(16(22)24)21-8-6-14(23)11-21/h1,3-4,9,14-15,23H,2,5-8,10-11H2/t14-,15?/m1/s1.
What are the key properties of 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 342.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 84597077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).