N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide

C20H22ClN5O — CID 45483882

IUPACN-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cl
InChIInChI=1S/C20H22ClN5O/c21-17-9-4-5-10-18(17)23-20(27)11-3-1-2-6-13-26-15-19(24-25-26)16-8-7-12-22-14-16/h4-5,7-10,12,14-15H,1-3,6,11,13H2,(H,23,27)
InChIKeyPCGJPUNBBALBKJ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.58
Rot. Bonds9

About N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide

N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (PubChem CID 45483882) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
PubChem CID45483882
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC NameN-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide
SMILESO=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cl
InChIInChI=1S/C20H22ClN5O/c21-17-9-4-5-10-18(17)23-20(27)11-3-1-2-6-13-26-15-19(24-25-26)16-8-7-12-22-14-16/h4-5,7-10,12,14-15H,1-3,6,11,13H2,(H,23,27)
InChIKeyPCGJPUNBBALBKJ-UHFFFAOYSA-N
XLogP4.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-{[(2-Chlorophenyl)carbamoyl]amino}-1h-Pyrazol-1-Yl)-N-(2-Methylpyridin-4-Yl)benzamide
CID 87057579
4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(4-methylpyridin-3-yl)-1H-pyrazole-3-carboxamide
CID 24798011
2-(2-chlorophenyl)-N-pyridin-3-ylacetamide
CID 4875631
N-(2-phenylphenyl)-8-(4-pyridin-3-yltriazol-1-yl)octanamide
CID 44819697
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(3-pyridinylmethyl)-1H-pyrazol-4-yl]acetamide
CID 46887252
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118143962
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide
CID 118144051
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-3-pyridinyl)benzamide
CID 118146727
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2,6-dimethyl-4-pyridinyl)benzamide
CID 118146748
5-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-2-fluoro-N-(6-methyl-3-pyridinyl)benzamide
CID 118146793
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-4-fluoro-N-(6-methyl-3-pyridinyl)benzamide
CID 118146855
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 118146884

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The IUPAC name of N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide (CID 45483882) is N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide.
What is the SMILES notation for N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The canonical SMILES for N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is O=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
The InChIKey is PCGJPUNBBALBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-17-9-4-5-10-18(17)23-20(27)11-3-1-2-6-13-26-15-19(24-25-26)16-8-7-12-22-14-16/h4-5,7-10,12,14-15H,1-3,6,11,13H2,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide?
N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide has a molecular weight of 383.88 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-7-(4-pyridin-3-yltriazol-1-yl)heptanamide is sourced from PubChem (CID 45483882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).