1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one

C26H23FN2O — CID 140811870

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H23FN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,26H,17-20H2
InChIKeyJILJDFBQNDHBFR-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.11
Rot. Bonds3

About 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one (PubChem CID 140811870) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one
PubChem CID140811870
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H23FN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,26H,17-20H2
InChIKeyJILJDFBQNDHBFR-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
CID 122421177
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46100068
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one (CID 140811870) is 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one is O=C(C#Cc1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one?
The InChIKey is JILJDFBQNDHBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O/c27-24-14-11-21(12-15-24)13-16-25(30)28-17-19-29(20-18-28)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,26H,17-20H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one has a molecular weight of 398.48 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 140811870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).