3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C20H20F3N5O — CID 126943508

IUPAC3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc2ccccc2nc1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C20H20F3N5O/c1-13-19(26-16-5-3-2-4-15(16)25-13)27-8-6-14(7-9-27)11-28-12-24-17(10-18(28)29)20(21,22)23/h2-5,10,12,14H,6-9,11H2,1H3
InChIKeyBQZUONSQVYFIKD-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.43
Rot. Bonds3

About 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943508) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943508
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc2ccccc2nc1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C20H20F3N5O/c1-13-19(26-16-5-3-2-4-15(16)25-13)27-8-6-14(7-9-27)11-28-12-24-17(10-18(28)29)20(21,22)23/h2-5,10,12,14H,6-9,11H2,1H3
InChIKeyBQZUONSQVYFIKD-UHFFFAOYSA-N
XLogP3.43
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943782
3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943720
3-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943532
6-tert-butyl-3-[[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944389
3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943787
3-[[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943506
6-tert-butyl-3-[[1-(2-methylpyrido[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944688
3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-(1,3-benzothiazole-2-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943364
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
6-tert-butyl-3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944619
6-tert-butyl-3-[(1-pyrido[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126944686

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943508) is 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cc1nc2ccccc2nc1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is BQZUONSQVYFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-13-19(26-16-5-3-2-4-15(16)25-13)27-8-6-14(7-9-27)11-28-12-24-17(10-18(28)29)20(21,22)23/h2-5,10,12,14H,6-9,11H2,1H3.
What are the key properties of 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 403.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).