1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

C18H18F3N3O — CID 90649172

IUPAC1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCCC(c2ccncn2)C1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)15-6-2-1-4-13(15)10-17(25)24-9-3-5-14(11-24)16-7-8-22-12-23-16/h1-2,4,6-8,12,14H,3,5,9-11H2
InChIKeyBJYQKJPGDWPRSP-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.44
Rot. Bonds3

About 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 90649172) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID90649172
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCCC(c2ccncn2)C1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)15-6-2-1-4-13(15)10-17(25)24-9-3-5-14(11-24)16-7-8-22-12-23-16/h1-2,4,6-8,12,14H,3,5,9-11H2
InChIKeyBJYQKJPGDWPRSP-UHFFFAOYSA-N
XLogP3.44
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
1-[(3R)-3-imidazol-1-ylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 95317069
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
CID 90651078
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carbonitrile
CID 91781505
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096420
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)ethanone
CID 110096396
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124964626

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (CID 90649172) is 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCCC(c2ccncn2)C1.
What is the InChIKey of 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BJYQKJPGDWPRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)15-6-2-1-4-13(15)10-17(25)24-9-3-5-14(11-24)16-7-8-22-12-23-16/h1-2,4,6-8,12,14H,3,5,9-11H2.
What are the key properties of 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 349.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 90649172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).