3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H24F3N3O — CID 126943480

IUPAC3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H24F3N3O/c18-17(19,20)15-10-16(24)23(12-21-15)11-13-6-8-22(9-7-13)14-4-2-1-3-5-14/h10,12-14H,1-9,11H2
InChIKeyTVHUESGNZSVENZ-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.31
Rot. Bonds3

About 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943480) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943480
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H24F3N3O/c18-17(19,20)15-10-16(24)23(12-21-15)11-13-6-8-22(9-7-13)14-4-2-1-3-5-14/h10,12-14H,1-9,11H2
InChIKeyTVHUESGNZSVENZ-UHFFFAOYSA-N
XLogP3.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510763
3-[(1-Cyclopropanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943354
3-[(1-Cyclopentanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943355
3-[(1-Cyclobutanecarbonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943370
3-({1-[(1r,4r)-4-Methylcyclohexanecarbonyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943434
3-{[1-(Propan-2-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943476
3-[(1-Cyclopentylpiperidin-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943477
3-{[1-(2-Methylpropyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943479
3-({1-[2-(Piperidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943482
3-({1-[2-(Pyrrolidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943483
3-({1-[(1-Methylpiperidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943486
3-{[1-(Cyclohexylmethyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943490

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943480) is 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is TVHUESGNZSVENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c18-17(19,20)15-10-16(24)23(12-21-15)11-13-6-8-22(9-7-13)14-4-2-1-3-5-14/h10,12-14H,1-9,11H2.
What are the key properties of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 343.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).