1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one

C22H27FN2O — CID 46099721

IUPAC1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O/c1-17(2)16-21(26)24-12-14-25(15-13-24)22(18-6-4-3-5-7-18)19-8-10-20(23)11-9-19/h3-11,17,22H,12-16H2,1-2H3
InChIKeyLBMZCRACYXMABQ-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.11
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 46099721) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID46099721
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O/c1-17(2)16-21(26)24-12-14-25(15-13-24)22(18-6-4-3-5-7-18)19-8-10-20(23)11-9-19/h3-11,17,22H,12-16H2,1-2H3
InChIKeyLBMZCRACYXMABQ-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
5-(4-benzhydrylpiperazin-1-yl)-3-methyl-5-oxopentanamide
CID 70074590
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
3-[4-[3-(4-fluorophenyl)butanoyl]piperazin-1-yl]butanoic acid
CID 138038194

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one (CID 46099721) is 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is LBMZCRACYXMABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-17(2)16-21(26)24-12-14-25(15-13-24)22(18-6-4-3-5-7-18)19-8-10-20(23)11-9-19/h3-11,17,22H,12-16H2,1-2H3.
What are the key properties of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 354.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 46099721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).