(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone

C32H28N2O — CID 2872605

IUPAC(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
SMILESO=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H28N2O/c35-32(30-18-10-13-27(25-30)20-19-26-11-4-1-5-12-26)34-23-21-33(22-24-34)31(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-18,25,31H,21-24H2
InChIKeyCBCVLTBHWKCLGT-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.63
Rot. Bonds4

About (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone

(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone (PubChem CID 2872605) has the molecular formula C32H28N2O and a molecular weight of 456.59 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
PubChem CID2872605
Molecular FormulaC32H28N2O
Molecular Weight456.59 g/mol
Exact Mass456.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
SMILESO=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H28N2O/c35-32(30-18-10-13-27(25-30)20-19-26-11-4-1-5-12-26)34-23-21-33(22-24-34)31(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-18,25,31H,21-24H2
InChIKeyCBCVLTBHWKCLGT-UHFFFAOYSA-N
XLogP5.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.63
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

3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
(4-benzhydrylpiperazin-1-yl)-quinoxalin-6-ylmethanone
CID 9337084
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
[4-(2-methylsulfanylphenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69035982
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
1-(4-benzhydrylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 140811870

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone (CID 2872605) is (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone is O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone?
The InChIKey is CBCVLTBHWKCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O/c35-32(30-18-10-13-27(25-30)20-19-26-11-4-1-5-12-26)34-23-21-33(22-24-34)31(28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-18,25,31H,21-24H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone has a molecular weight of 456.59 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 2872605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).