2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile

C27H24N2O3 — CID 58578310

IUPAC2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H24N2O3/c28-19-22-6-4-5-9-25(22)27(31)29-16-14-21(15-17-29)26(30)18-20-10-12-24(13-11-20)32-23-7-2-1-3-8-23/h1-13,21H,14-18H2
InChIKeyOCRUCAYYCCMGDV-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.01
Rot. Bonds6

About 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile

2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 58578310) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile
PubChem CID58578310
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C27H24N2O3/c28-19-22-6-4-5-9-25(22)27(31)29-16-14-21(15-17-29)26(30)18-20-10-12-24(13-11-20)32-23-7-2-1-3-8-23/h1-13,21H,14-18H2
InChIKeyOCRUCAYYCCMGDV-UHFFFAOYSA-N
XLogP5.01
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile
CID 163913065
N-(4-benzylphenyl)-1-(2-cyanobenzoyl)piperidine-4-carboxamide
CID 70644256
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42750681
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
ethyl 1-[2-(2-cyanophenyl)sulfanylbenzoyl]piperidine-4-carboxylate
CID 78780461
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
(4-aminopiperidin-1-yl)-(2-phenoxyphenyl)methanone
CID 119373846
ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-4-carboxylate
CID 2813431
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl]benzonitrile
CID 91767952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile (CID 58578310) is 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1CCC(C(=O)Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is OCRUCAYYCCMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c28-19-22-6-4-5-9-25(22)27(31)29-16-14-21(15-17-29)26(30)18-20-10-12-24(13-11-20)32-23-7-2-1-3-8-23/h1-13,21H,14-18H2.
What are the key properties of 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile?
2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 58578310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).