5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one

C23H28F3N3O — CID 155289396

IUPAC5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
SMILESO=c1ccc(CN2CCN(C3CCC(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)
InChIKeyDMSJDEOGYRYVRN-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.24
Rot. Bonds4

About 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one

5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one (PubChem CID 155289396) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
PubChem CID155289396
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one
SMILESO=c1ccc(CN2CCN(C3CCC(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1
InChIInChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)
InChIKeyDMSJDEOGYRYVRN-UHFFFAOYSA-N
XLogP4.24
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one (CID 155289396) is 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one is O=c1ccc(CN2CCN(C3CCC(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1.
What is the InChIKey of 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
The InChIKey is DMSJDEOGYRYVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30).
What are the key properties of 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one?
5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one has a molecular weight of 419.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[3-(trifluoromethyl)phenyl]cyclohexyl]piperazin-1-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 155289396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).