N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C17H17ClFN5O2 — CID 108951000

IUPACN-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CC(=O)N1CCN(c2ncccn2)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN5O2/c18-13-10-12(2-3-14(13)19)22-15(25)11-16(26)23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9,11H2,(H,22,25)
InChIKeyQPJRUWNHLGGRBM-UHFFFAOYSA-N
MW377.81 g/mol
LogP1.95
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108951000) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108951000
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESO=C(CC(=O)N1CCN(c2ncccn2)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN5O2/c18-13-10-12(2-3-14(13)19)22-15(25)11-16(26)23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9,11H2,(H,22,25)
InChIKeyQPJRUWNHLGGRBM-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)-3-oxopropanamide
CID 108944949
N-(4-chloro-2-methylphenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108950998
N-[4-(dimethylamino)phenyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951025
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542787
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
N-(3,4-difluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950492
N-(3-chloro-4-cyanophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8541968

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108951000) is N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is O=C(CC(=O)N1CCN(c2ncccn2)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is QPJRUWNHLGGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c18-13-10-12(2-3-14(13)19)22-15(25)11-16(26)23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9,11H2,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 377.81 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108951000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).