1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one

C27H29FN2O — CID 24720743

IUPAC1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H29FN2O/c1-2-25(21-9-5-3-6-10-21)27(31)30-19-17-29(18-20-30)26(22-11-7-4-8-12-22)23-13-15-24(28)16-14-23/h3-16,25-26H,2,17-20H2,1H3
InChIKeyQIUJOFHTDVZTHN-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one

1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 24720743) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID24720743
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H29FN2O/c1-2-25(21-9-5-3-6-10-21)27(31)30-19-17-29(18-20-30)26(22-11-7-4-8-12-22)23-13-15-24(28)16-14-23/h3-16,25-26H,2,17-20H2,1H3
InChIKeyQIUJOFHTDVZTHN-UHFFFAOYSA-N
XLogP5.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Figopitant
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N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(4-trifluoromethyl-phenyl)-acetamide
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N-Methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-2-(3-trifluoromethyl-phenyl)-acetamide
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CID 10410240
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CID 11504490

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 24720743) is 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is QIUJOFHTDVZTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-2-25(21-9-5-3-6-10-21)27(31)30-19-17-29(18-20-30)26(22-11-7-4-8-12-22)23-13-15-24(28)16-14-23/h3-16,25-26H,2,17-20H2,1H3.
What are the key properties of 1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 416.54 g/mol, XLogP of 5.25, 6 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]-2-phenylbutan-1-one is sourced from PubChem (CID 24720743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).