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

C17H25F2N3O — CID 126943917

IUPAC3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H25F2N3O/c18-17(19)15-10-16(23)22(12-20-15)11-13-6-8-21(9-7-13)14-4-2-1-3-5-14/h10,12-14,17H,1-9,11H2
InChIKeyVCZFHOKCSRSMHS-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.23
Rot. Bonds4

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

3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126943917) has the molecular formula C17H25F2N3O and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126943917
Molecular FormulaC17H25F2N3O
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC Name3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H25F2N3O/c18-17(19)15-10-16(23)22(12-20-15)11-13-6-8-21(9-7-13)14-4-2-1-3-5-14/h10,12-14,17H,1-9,11H2
InChIKeyVCZFHOKCSRSMHS-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944098
6-(difluoromethyl)-3-[[1-(2-methylpropyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943916
6-(difluoromethyl)-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944080
3-[[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944124
6-(difluoromethyl)-3-[[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944171
3-[[1-[(2-cyclobutylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
CID 126944006
6-(difluoromethyl)-3-[[1-(1-methylpiperidine-3-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943835
6-(difluoromethyl)-3-[[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944047
6-(difluoromethyl)-3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943949
6-(difluoromethyl)-3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944130
6-(difluoromethyl)-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944037
6-(difluoromethyl)-3-[[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944070

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126943917) is 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one is O=c1cc(C(F)F)ncn1CC1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is VCZFHOKCSRSMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O/c18-17(19)15-10-16(23)22(12-20-15)11-13-6-8-21(9-7-13)14-4-2-1-3-5-14/h10,12-14,17H,1-9,11H2.
What are the key properties of 3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[(1-cyclohexylpiperidin-4-yl)methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 325.40 g/mol, XLogP of 3.23, 4 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-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).