1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide

C25H21ClN4O2 — CID 142786931

IUPAC1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide
SMILESNC(=O)C1(Cc2ccccn2)C=CC(C(N)=O)(c2ccc(Cl)c(-c3ccccn3)c2)C=C1
InChIInChI=1S/C25H21ClN4O2/c26-20-8-7-17(15-19(20)21-6-2-4-14-30-21)25(23(28)32)11-9-24(10-12-25,22(27)31)16-18-5-1-3-13-29-18/h1-15H,16H2,(H2,27,31)(H2,28,32)
InChIKeySNATZUWFNQYLIY-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide

1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide (PubChem CID 142786931) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide
PubChem CID142786931
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide
SMILESNC(=O)C1(Cc2ccccn2)C=CC(C(N)=O)(c2ccc(Cl)c(-c3ccccn3)c2)C=C1
InChIInChI=1S/C25H21ClN4O2/c26-20-8-7-17(15-19(20)21-6-2-4-14-30-21)25(23(28)32)11-9-24(10-12-25,22(27)31)16-18-5-1-3-13-29-18/h1-15H,16H2,(H2,27,31)(H2,28,32)
InChIKeySNATZUWFNQYLIY-UHFFFAOYSA-N
XLogP3.36
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-chloro-1-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxy-1-phenylethyl)cyclohexa-2,5-diene-1,4-dicarboxamide
CID 142786934
2-chloro-3-(4-chloro-3-pyridin-2-ylphenyl)-6-(morpholine-4-carbonyl)-2H-pyridine-3-carboxamide
CID 142777355
2-chloro-3-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 142777383
3-(4-chloro-3-pyridin-2-ylphenyl)-4-propylsulfonylbenzamide
CID 142777433
2-chloro-3-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxyethylsulfonyl)benzamide
CID 142777362
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
1-(4-chloro-3-pyridin-2-ylphenyl)-2,2-dimethylpropan-1-one
CID 71105825
3-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514
1-(4-methyl-3-pyridin-2-ylphenyl)cyclobutane-1-carboxamide
CID 175945732
2-(5-butan-2-yl-2-chlorophenyl)pyridine
CID 123184659
3-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 142786865
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-1-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide
CID 171424806

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?
The IUPAC name of 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide (CID 142786931) is 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide.
What is the SMILES notation for 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?
The canonical SMILES for 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide is NC(=O)C1(Cc2ccccn2)C=CC(C(N)=O)(c2ccc(Cl)c(-c3ccccn3)c2)C=C1.
What is the InChIKey of 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?
The InChIKey is SNATZUWFNQYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c26-20-8-7-17(15-19(20)21-6-2-4-14-30-21)25(23(28)32)11-9-24(10-12-25,22(27)31)16-18-5-1-3-13-29-18/h1-15H,16H2,(H2,27,31)(H2,28,32).
What are the key properties of 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide?
1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide has a molecular weight of 444.92 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-pyridin-2-ylphenyl)-4-(pyridin-2-ylmethyl)cyclohexa-2,5-diene-1,4-dicarboxamide is sourced from PubChem (CID 142786931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).