3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one

C20H25FN4O — CID 171334155

IUPAC3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(N(C)c3ccncn3)CC2)cc1F
InChIInChI=1S/C20H25FN4O/c1-15-3-4-16(13-18(15)21)5-6-20(26)25-11-8-17(9-12-25)24(2)19-7-10-22-14-23-19/h3-4,7,10,13-14,17H,5-6,8-9,11-12H2,1-2H3
InChIKeyDAOHDSGJNGBXDN-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.98
Rot. Bonds5

About 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one

3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one (PubChem CID 171334155) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
PubChem CID171334155
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(N(C)c3ccncn3)CC2)cc1F
InChIInChI=1S/C20H25FN4O/c1-15-3-4-16(13-18(15)21)5-6-20(26)25-11-8-17(9-12-25)24(2)19-7-10-22-14-23-19/h3-4,7,10,13-14,17H,5-6,8-9,11-12H2,1-2H3
InChIKeyDAOHDSGJNGBXDN-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-3-methylphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121164901
3-(3,4-dimethylphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178593
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119373451
1-[4-(dimethylamino)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 110483853
1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120608968
methyl 1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-4-carboxylate
CID 100539386
3-methyl-5-[4-[methyl(pyrimidin-4-yl)amino]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126888823
1-(4-aminopiperidin-1-yl)-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119373450
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 51275806
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121150887

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one (CID 171334155) is 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(N(C)c3ccncn3)CC2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
The InChIKey is DAOHDSGJNGBXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-15-3-4-16(13-18(15)21)5-6-20(26)25-11-8-17(9-12-25)24(2)19-7-10-22-14-23-19/h3-4,7,10,13-14,17H,5-6,8-9,11-12H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one?
3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one has a molecular weight of 356.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-1-[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 171334155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).