2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide

C28H27N3O2 — CID 59925833

IUPAC2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide
SMILESCc1cc(C#Cc2ccccn2)cc(C(=O)N2CCC(CC(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C28H27N3O2/c1-21-17-23(10-11-25-7-5-6-14-29-25)19-24(18-21)28(33)31-15-12-22(13-16-31)20-27(32)30-26-8-3-2-4-9-26/h2-9,14,17-19,22H,12-13,15-16,20H2,1H3,(H,30,32)
InChIKeyXXCYAXZOQHOFPV-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.67
Rot. Bonds4

About 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide

2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide (PubChem CID 59925833) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide
PubChem CID59925833
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide
SMILESCc1cc(C#Cc2ccccn2)cc(C(=O)N2CCC(CC(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C28H27N3O2/c1-21-17-23(10-11-25-7-5-6-14-29-25)19-24(18-21)28(33)31-15-12-22(13-16-31)20-27(32)30-26-8-3-2-4-9-26/h2-9,14,17-19,22H,12-13,15-16,20H2,1H3,(H,30,32)
InChIKeyXXCYAXZOQHOFPV-UHFFFAOYSA-N
XLogP4.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(2-methylphenyl)-5-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-phenylacetamide
CID 59925822
[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999970
2-cyclopropyl-N-phenylacetamide
CID 60753326
N-phenyl-2-(1-pyridin-4-ylpiperidin-4-yl)acetamide
CID 140968172
4-[4-[2-(methylamino)-2-oxoethyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119186144
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46554358
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69038567
2-(1-acetylpiperidin-4-yl)-N-(4-phenyl-2-pyridinyl)acetamide
CID 58442951
4-phenoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]butanamide
CID 134053013
2-cyclopentyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122317160
N-(3-methylphenyl)-3-[1-(quinoline-6-carbonyl)piperidin-4-yl]propanamide
CID 25288635
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide (CID 59925833) is 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide is Cc1cc(C#Cc2ccccn2)cc(C(=O)N2CCC(CC(=O)Nc3ccccc3)CC2)c1.
What is the InChIKey of 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide?
The InChIKey is XXCYAXZOQHOFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-21-17-23(10-11-25-7-5-6-14-29-25)19-24(18-21)28(33)31-15-12-22(13-16-31)20-27(32)30-26-8-3-2-4-9-26/h2-9,14,17-19,22H,12-13,15-16,20H2,1H3,(H,30,32).
What are the key properties of 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide?
2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide has a molecular weight of 437.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methyl-5-(2-pyridin-2-ylethynyl)benzoyl]piperidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 59925833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).