1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one

C31H32F3N3O2 — CID 45275281

IUPAC1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one
SMILESO=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H32F3N3O2/c32-31(33,34)27-14-12-24(13-15-27)22-35-18-20-36(21-19-35)28(38)23-37-17-7-16-30(29(37)39,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15H,7,16-23H2
InChIKeyHGJOYOZPRQCSRV-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.96
Rot. Bonds6

About 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one

1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one (PubChem CID 45275281) has the molecular formula C31H32F3N3O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one
PubChem CID45275281
Molecular FormulaC31H32F3N3O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one
SMILESO=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H32F3N3O2/c32-31(33,34)27-14-12-24(13-15-27)22-35-18-20-36(21-19-35)28(38)23-37-17-7-16-30(29(37)39,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15H,7,16-23H2
InChIKeyHGJOYOZPRQCSRV-UHFFFAOYSA-N
XLogP4.96
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one?
The IUPAC name of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one (CID 45275281) is 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one is O=C(CN1CCCC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one?
The InChIKey is HGJOYOZPRQCSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O2/c32-31(33,34)27-14-12-24(13-15-27)22-35-18-20-36(21-19-35)28(38)23-37-17-7-16-30(29(37)39,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-15H,7,16-23H2.
What are the key properties of 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one?
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one has a molecular weight of 535.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-3,3-diphenylpiperidin-2-one is sourced from PubChem (CID 45275281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).