5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one

C27H29FN2O4 — CID 46084003

IUPAC5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCCC(C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1)c1ccccc1
InChIInChI=1S/C27H29FN2O4/c1-2-24(21-6-4-3-5-7-21)27(32)30-14-12-29(13-15-30)17-23-16-25(31)26(19-33-23)34-18-20-8-10-22(28)11-9-20/h3-11,16,19,24H,2,12-15,17-18H2,1H3
InChIKeyKIVTWRZZNCRTCD-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.20
Rot. Bonds8

About 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one

5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46084003) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46084003
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCCC(C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1)c1ccccc1
InChIInChI=1S/C27H29FN2O4/c1-2-24(21-6-4-3-5-7-21)27(32)30-14-12-29(13-15-30)17-23-16-25(31)26(19-33-23)34-18-20-8-10-22(28)11-9-20/h3-11,16,19,24H,2,12-15,17-18H2,1H3
InChIKeyKIVTWRZZNCRTCD-UHFFFAOYSA-N
XLogP4.20
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10080
CID 10080
CID 10079
CID 10079
CID 4073358
CID 4073358
CID 5308894
CID 5308894
CID 2333993
CID 2333993
CID 210453
CID 210453
CID 210567
CID 210567
CID 138400897
CID 138400897
CID 7293049
CID 7293049
CID 42227175
CID 42227175
CID 45900487
CID 45900487
CID 16894679
CID 16894679

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46084003) is 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one is CCC(C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1)c1ccccc1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is KIVTWRZZNCRTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-2-24(21-6-4-3-5-7-21)27(32)30-14-12-29(13-15-30)17-23-16-25(31)26(19-33-23)34-18-20-8-10-22(28)11-9-20/h3-11,16,19,24H,2,12-15,17-18H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 464.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46084003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).