2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one

C22H28FN3O — CID 45173372

IUPAC2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H28FN3O/c1-4-16(5-2)22(27)26-12-6-7-18(14-26)21-20(13-24-15(3)25-21)17-8-10-19(23)11-9-17/h8-11,13,16,18H,4-7,12,14H2,1-3H3
InChIKeyOQVWPJSUGMEBCG-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.73
Rot. Bonds5

About 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one

2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 45173372) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID45173372
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H28FN3O/c1-4-16(5-2)22(27)26-12-6-7-18(14-26)21-20(13-24-15(3)25-21)17-8-10-19(23)11-9-17/h8-11,13,16,18H,4-7,12,14H2,1-3H3
InChIKeyOQVWPJSUGMEBCG-UHFFFAOYSA-N
XLogP4.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3R)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 42405797
N-[(2S)-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 45227218
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
2-ethyl-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219956
[(3S)-3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95806587
1-[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 42170291
1-[(3R)-3-(2-cyclopropyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 51593709
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 45173372) is 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is OQVWPJSUGMEBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-4-16(5-2)22(27)26-12-6-7-18(14-26)21-20(13-24-15(3)25-21)17-8-10-19(23)11-9-17/h8-11,13,16,18H,4-7,12,14H2,1-3H3.
What are the key properties of 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one?
2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one has a molecular weight of 369.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 45173372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).