2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile

C26H26N4O2 — CID 10455159

IUPAC2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile
SMILESN#CC(c1ccncc1)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N4O2/c27-20-24(21-11-13-28-14-12-21)29-15-17-30(18-16-29)25(31)19-26(32,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24,32H,15-19H2
InChIKeyFQQHZKLGYQTVQN-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile

2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile (PubChem CID 10455159) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile
PubChem CID10455159
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile
SMILESN#CC(c1ccncc1)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N4O2/c27-20-24(21-11-13-28-14-12-21)29-15-17-30(18-16-29)25(31)19-26(32,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24,32H,15-19H2
InChIKeyFQQHZKLGYQTVQN-UHFFFAOYSA-N
XLogP3.12
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
The IUPAC name of 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile (CID 10455159) is 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile is N#CC(c1ccncc1)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
The InChIKey is FQQHZKLGYQTVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c27-20-24(21-11-13-28-14-12-21)29-15-17-30(18-16-29)25(31)19-26(32,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24,32H,15-19H2.
What are the key properties of 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperazin-1-yl]-2-pyridin-4-ylacetonitrile is sourced from PubChem (CID 10455159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).