N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

C20H24FN5O2 — CID 108962413

IUPACN-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)(C(=O)NCc1ccccc1F)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24FN5O2/c1-20(2,17(27)24-14-15-6-3-4-7-16(15)21)18(28)25-10-12-26(13-11-25)19-22-8-5-9-23-19/h3-9H,10-14H2,1-2H3,(H,24,27)
InChIKeyDIBATTNFJHCCAA-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.61
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide

N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108962413) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
PubChem CID108962413
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC NameN-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
SMILESCC(C)(C(=O)NCc1ccccc1F)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H24FN5O2/c1-20(2,17(27)24-14-15-6-3-4-7-16(15)21)18(28)25-10-12-26(13-11-25)19-22-8-5-9-23-19/h3-9H,10-14H2,1-2H3,(H,24,27)
InChIKeyDIBATTNFJHCCAA-UHFFFAOYSA-N
XLogP1.61
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.61
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-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108961846
2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108961700
N-[(2-fluorophenyl)methyl]-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109135911
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108962425
2-(4-acetylpiperazin-1-yl)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109254745
[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109305270
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxopropanamide
CID 108961688
N-[(2-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 51274238
N-(4-chlorophenyl)-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108965652
N-[(2-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108897251
N-cyclopropyl-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108957439

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide (CID 108962413) is N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is CC(C)(C(=O)NCc1ccccc1F)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is DIBATTNFJHCCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-20(2,17(27)24-14-15-6-3-4-7-16(15)21)18(28)25-10-12-26(13-11-25)19-22-8-5-9-23-19/h3-9H,10-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide?
N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 385.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108962413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).