1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one

C15H18F4N2O — CID 159081913

IUPAC1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(F)(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F4N2O/c1-2-3-13(22)21-8-5-14(16,6-9-21)11-4-7-20-12(10-11)15(17,18)19/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyKAYRMAZGSULUDH-UHFFFAOYSA-N
MW318.31 g/mol
LogP3.69
Rot. Bonds3

About 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one

1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one (PubChem CID 159081913) has the molecular formula C15H18F4N2O and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one
PubChem CID159081913
Molecular FormulaC15H18F4N2O
Molecular Weight318.31 g/mol
Exact Mass318.14
IUPAC Name1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(F)(c2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F4N2O/c1-2-3-13(22)21-8-5-14(16,6-9-21)11-4-7-20-12(10-11)15(17,18)19/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyKAYRMAZGSULUDH-UHFFFAOYSA-N
XLogP3.69
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(5-chloro-3-pyridinyl)-4-fluoropiperidin-1-yl]butan-1-one
CID 158477612
1-[4-hydroxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 123381953
CID 160639767
CID 160639767
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700967
1-(4-amino-4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 130718845
1-(4-methoxy-4-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 154783927
(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 121451640
1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol
CID 164604907
1-spiro[5,7-dihydropyrrolo[1,2-a]imidazole-6,3'-pyrrolidine]-1'-ylbutan-1-one
CID 131672176
6-(4-butanoylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 83967770
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one (CID 159081913) is 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(F)(c2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one?
The InChIKey is KAYRMAZGSULUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O/c1-2-3-13(22)21-8-5-14(16,6-9-21)11-4-7-20-12(10-11)15(17,18)19/h4,7,10H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one?
1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one has a molecular weight of 318.31 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 159081913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).