4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide

C21H26ClN5O — CID 55740139

IUPAC4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)nc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN5O/c22-18-5-3-4-17(14-18)16-25-10-12-27(13-11-25)21(28)24-19-6-7-20(23-15-19)26-8-1-2-9-26/h3-7,14-15H,1-2,8-13,16H2,(H,24,28)
InChIKeyPQNBAOHVSVZRHX-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.68
Rot. Bonds4

About 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide

4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 55740139) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID55740139
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)nc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN5O/c22-18-5-3-4-17(14-18)16-25-10-12-27(13-11-25)21(28)24-19-6-7-20(23-15-19)26-8-1-2-9-26/h3-7,14-15H,1-2,8-13,16H2,(H,24,28)
InChIKeyPQNBAOHVSVZRHX-UHFFFAOYSA-N
XLogP3.68
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
N-(4-bromophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 17377817
N-(2-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 6466390
4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 6467974
N-(3-chlorophenyl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334555
N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(3-chlorophenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxamide
CID 66908073
4-[2-(cyclopropylamino)-2-oxoethyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
CID 167860273
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-phenoxyacetamide
CID 46054009
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
3-hydroxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxamide
CID 53499809
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
CID 47040321

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide (CID 55740139) is 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide is O=C(Nc1ccc(N2CCCC2)nc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is PQNBAOHVSVZRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c22-18-5-3-4-17(14-18)16-25-10-12-27(13-11-25)21(28)24-19-6-7-20(23-15-19)26-8-1-2-9-26/h3-7,14-15H,1-2,8-13,16H2,(H,24,28).
What are the key properties of 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 399.93 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 55740139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).