2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

C24H23F3N2O3 — CID 18575734

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CN2CCN(c3ccccc3)CC2)occ1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)19-8-6-18(7-9-19)16-32-23-17-31-21(14-22(23)30)15-28-10-12-29(13-11-28)20-4-2-1-3-5-20/h1-9,14,17H,10-13,15-16H2
InChIKeyXQOVSLPSPKWWKG-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.56
Rot. Bonds6

About 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one

2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (PubChem CID 18575734) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
PubChem CID18575734
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
SMILESO=c1cc(CN2CCN(c3ccccc3)CC2)occ1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)19-8-6-18(7-9-19)16-32-23-17-31-21(14-22(23)30)15-28-10-12-29(13-11-28)20-4-2-1-3-5-20/h1-9,14,17H,10-13,15-16H2
InChIKeyXQOVSLPSPKWWKG-UHFFFAOYSA-N
XLogP4.56
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one (CID 18575734) is 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
The InChIKey is XQOVSLPSPKWWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-24(26,27)19-8-6-18(7-9-19)16-32-23-17-31-21(14-22(23)30)15-28-10-12-29(13-11-28)20-4-2-1-3-5-20/h1-9,14,17H,10-13,15-16H2.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one?
2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one has a molecular weight of 444.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one is sourced from PubChem (CID 18575734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).