1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one

C13H16F3N3O — CID 56593014

IUPAC1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O/c1-2-10(20)9-4-7-19(8-5-9)12-17-6-3-11(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyWXTNFKKICDHQHQ-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.69
Rot. Bonds3

About 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one

1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one (PubChem CID 56593014) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one
PubChem CID56593014
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O/c1-2-10(20)9-4-7-19(8-5-9)12-17-6-3-11(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyWXTNFKKICDHQHQ-UHFFFAOYSA-N
XLogP2.69
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US9624218, Example 16
CID 138374302
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2777795
1-(4-Methyl-2-pyrimidinyl)-4-piperidinecarboxamide
CID 91406466
9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742210
1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
Tert-butyl 4-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 2796310
[5-(Trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 2810209
2-Allyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70710344
7-Isopropyl-2-[4-(trifluoromethyl)pyrimidin-2-YL]-2,7-diazaspiro[4.5]decan-6-one
CID 72871782
9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
CID 97393770
9-Propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane
CID 97408789
1-(4-Methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 23607535

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one (CID 56593014) is 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one is CCC(=O)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one?
The InChIKey is WXTNFKKICDHQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-2-10(20)9-4-7-19(8-5-9)12-17-6-3-11(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one?
1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one has a molecular weight of 287.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 56593014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).