1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide

C28H27N3O4 — CID 55718668

IUPAC1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cccc(C#Cc4ccccn4)c3)CC2)c1
InChIInChI=1S/C28H27N3O4/c1-34-25-17-22(18-26(19-25)35-2)28(33)31-14-11-21(12-15-31)27(32)30-24-8-5-6-20(16-24)9-10-23-7-3-4-13-29-23/h3-8,13,16-19,21H,11-12,14-15H2,1-2H3,(H,30,32)
InChIKeyKLJYOPVGAHUBJK-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.99
Rot. Bonds5

About 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide

1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide (PubChem CID 55718668) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
PubChem CID55718668
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cccc(C#Cc4ccccn4)c3)CC2)c1
InChIInChI=1S/C28H27N3O4/c1-34-25-17-22(18-26(19-25)35-2)28(33)31-14-11-21(12-15-31)27(32)30-24-8-5-6-20(16-24)9-10-23-7-3-4-13-29-23/h3-8,13,16-19,21H,11-12,14-15H2,1-2H3,(H,30,32)
InChIKeyKLJYOPVGAHUBJK-UHFFFAOYSA-N
XLogP3.99
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46554358
N-(3-chlorophenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 1072800
1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
CID 55775539
1-(3,5-dimethoxybenzoyl)-N-[4-(2-methoxyphenoxy)phenyl]piperidine-4-carboxamide
CID 46471892
1-(3,5-dimethoxybenzoyl)-N-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide
CID 55797447
N-(3-cyanophenyl)-1-(2,6-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113008763
1-(3,4-dimethylbenzoyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007461
1-(3,5-dimethoxybenzoyl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperidine-4-carboxamide
CID 55718979
1-(3,5-dimethoxybenzoyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]piperidine-4-carboxamide
CID 55721837
N-(3-methylsulfanylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 126030935
N-(2-aminophenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 119422420
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide (CID 55718668) is 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide is COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cccc(C#Cc4ccccn4)c3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
The InChIKey is KLJYOPVGAHUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-34-25-17-22(18-26(19-25)35-2)28(33)31-14-11-21(12-15-31)27(32)30-24-8-5-6-20(16-24)9-10-23-7-3-4-13-29-23/h3-8,13,16-19,21H,11-12,14-15H2,1-2H3,(H,30,32).
What are the key properties of 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 55718668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).