1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide

C21H21Cl2N3O2 — CID 55895665

IUPAC1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccnc1NC(=O)C1CCCN(C(=O)C=Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H21Cl2N3O2/c1-14-4-2-10-24-20(14)25-21(28)16-5-3-11-26(13-16)19(27)9-6-15-12-17(22)7-8-18(15)23/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H,24,25,28)
InChIKeyFICMDOAKAAYIEW-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.59
Rot. Bonds4

About 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide

1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 55895665) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
PubChem CID55895665
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccnc1NC(=O)C1CCCN(C(=O)C=Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C21H21Cl2N3O2/c1-14-4-2-10-24-20(14)25-21(28)16-5-3-11-26(13-16)19(27)9-6-15-12-17(22)7-8-18(15)23/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H,24,25,28)
InChIKeyFICMDOAKAAYIEW-UHFFFAOYSA-N
XLogP4.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 51960641
N-(3-methyl-2-pyridinyl)-1-[(E)-3-naphthalen-1-ylprop-2-enoyl]piperidine-3-carboxamide
CID 55895162
1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896307
1-(2,4-dichloro-5-fluorobenzoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 60531808
1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896427
1-(2-chloropyridine-4-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895416
1-N-cyclooctyl-3-N-(3-methyl-2-pyridinyl)piperidine-1,3-dicarboxamide
CID 71889679
1-(3,5-dichloro-4-methoxybenzoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55958705
1-[2-(3-chlorophenyl)cyclopropanecarbonyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 49161889
N-(3-methyl-2-pyridinyl)-1-(2,3,4,5-tetrafluorobenzoyl)piperidine-3-carboxamide
CID 71939394
(3S)-N-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 25352704
(3R)-1-(1-methylindole-3-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 52514561

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 55895665) is 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1cccnc1NC(=O)C1CCCN(C(=O)C=Cc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is FICMDOAKAAYIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-14-4-2-10-24-20(14)25-21(28)16-5-3-11-26(13-16)19(27)9-6-15-12-17(22)7-8-18(15)23/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H,24,25,28).
What are the key properties of 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 55895665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).