5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C24H31ClN4O3 — CID 42169511

IUPAC5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C24H31ClN4O3/c1-16(2)13-26-23(31)18-14-29(17(3)4)15-19(22(18)30)24(32)28-11-9-27(10-12-28)21-8-6-5-7-20(21)25/h5-8,14-17H,9-13H2,1-4H3,(H,26,31)
InChIKeyXTIHMBZEEMQCNB-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.43
Rot. Bonds6

About 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 42169511) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID42169511
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C24H31ClN4O3/c1-16(2)13-26-23(31)18-14-29(17(3)4)15-19(22(18)30)24(32)28-11-9-27(10-12-28)21-8-6-5-7-20(21)25/h5-8,14-17H,9-13H2,1-4H3,(H,26,31)
InChIKeyXTIHMBZEEMQCNB-UHFFFAOYSA-N
XLogP3.43
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylpyridine-3-carboxamide
CID 42277870
3-N-[(4-chlorophenyl)-phenylmethyl]-5-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45228304
5-(2-methylpiperidine-1-carbonyl)-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 45247281
N-cycloheptyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1-propan-2-ylpyridine-3-carboxamide
CID 42166830
N-(cyclohexylmethyl)-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 42345402
5-N-(2-methylpropyl)-4-oxo-3-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45206058
4-(2-bromophenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104118
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
[4-(2-chlorophenyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 27535905
5-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45237306
3-N-methyl-5-N-(2-methylpropyl)-4-oxo-3-N-[1-(5-phenylpyrazolidin-3-yl)ethyl]-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 75100772
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 42169511) is 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O.
What is the InChIKey of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is XTIHMBZEEMQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-16(2)13-26-23(31)18-14-29(17(3)4)15-19(22(18)30)24(32)28-11-9-27(10-12-28)21-8-6-5-7-20(21)25/h5-8,14-17H,9-13H2,1-4H3,(H,26,31).
What are the key properties of 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 458.99 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 42169511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).