1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one

C27H31ClFN3O2 — CID 158919728

IUPAC1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccc(Cl)cc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C27H31ClFN3O2/c1-3-20(4-2)25(33)18-19-5-10-24(23(29)17-19)31-12-14-32(15-13-31)26(27-30-11-16-34-27)21-6-8-22(28)9-7-21/h5-11,16-17,20,26H,3-4,12-15,18H2,1-2H3
InChIKeyJHRKCSPWDZGDHE-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.93
Rot. Bonds9

About 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one

1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one (PubChem CID 158919728) has the molecular formula C27H31ClFN3O2 and a molecular weight of 484.02 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one.

Molecular Properties

Compound Name1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
PubChem CID158919728
Molecular FormulaC27H31ClFN3O2
Molecular Weight484.02 g/mol
Exact Mass483.21
IUPAC Name1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
SMILESCCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccc(Cl)cc3)c3ncco3)CC2)c(F)c1
InChIInChI=1S/C27H31ClFN3O2/c1-3-20(4-2)25(33)18-19-5-10-24(23(29)17-19)31-12-14-32(15-13-31)26(27-30-11-16-34-27)21-6-8-22(28)9-7-21/h5-11,16-17,20,26H,3-4,12-15,18H2,1-2H3
InChIKeyJHRKCSPWDZGDHE-UHFFFAOYSA-N
XLogP5.93
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one with MolForge

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Related Compounds

1-[3-fluoro-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]phenyl]propan-2-one
CID 158828969
1-[4-[4-[cyclobutyl(phenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one
CID 160639467
3-cyano-4-[4-[1,3-oxazol-2-yl(phenyl)methyl]piperazin-1-yl]benzamide
CID 68993605
2-ethyl-N-[3-fluoro-4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
CID 67678645
N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 68933477
3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739382
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
[4-(4-butan-2-ylpiperazin-1-yl)-3-fluorophenyl]methanamine
CID 62773221
N-[2-(4-chlorophenyl)ethyl]-N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]oxamide
CID 16809905
2-[4-[4-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-N-pentan-3-ylacetamide
CID 58870786
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]butanamide
CID 121328340

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one (CID 158919728) is 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one.
What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one is CCC(CC)C(=O)Cc1ccc(N2CCN(C(c3ccc(Cl)cc3)c3ncco3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
The InChIKey is JHRKCSPWDZGDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O2/c1-3-20(4-2)25(33)18-19-5-10-24(23(29)17-19)31-12-14-32(15-13-31)26(27-30-11-16-34-27)21-6-8-22(28)9-7-21/h5-11,16-17,20,26H,3-4,12-15,18H2,1-2H3.
What are the key properties of 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one?
1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one has a molecular weight of 484.02 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-chlorophenyl)-(1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-3-ethylpentan-2-one is sourced from PubChem (CID 158919728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).