N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

C22H27ClN6O2 — CID 56547977

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H27ClN6O2/c23-18-3-1-4-19(15-18)27-11-13-28(14-12-27)20(30)16-26-21(31)17-5-9-29(10-6-17)22-24-7-2-8-25-22/h1-4,7-8,15,17H,5-6,9-14,16H2,(H,26,31)
InChIKeyILCDGLQTMQCGEX-UHFFFAOYSA-N
MW442.95 g/mol
LogP1.81
Rot. Bonds5

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (PubChem CID 56547977) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
PubChem CID56547977
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H27ClN6O2/c23-18-3-1-4-19(15-18)27-11-13-28(14-12-27)20(30)16-26-21(31)17-5-9-29(10-6-17)22-24-7-2-8-25-22/h1-4,7-8,15,17H,5-6,9-14,16H2,(H,26,31)
InChIKeyILCDGLQTMQCGEX-UHFFFAOYSA-N
XLogP1.81
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclobutanecarboxamide
CID 112994704
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-benzyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152955
2-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-phenylacetamide
CID 113097807
2-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56548042
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(thian-4-ylamino)ethanone
CID 119129133

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide (CID 56547977) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The InChIKey is ILCDGLQTMQCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c23-18-3-1-4-19(15-18)27-11-13-28(14-12-27)20(30)16-26-21(31)17-5-9-29(10-6-17)22-24-7-2-8-25-22/h1-4,7-8,15,17H,5-6,9-14,16H2,(H,26,31).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 56547977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).