6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one

C18H21F3N6O3 — CID 119103227

IUPAC6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)Cn3cnc(C4CC4)cc3=O)CC2)c1=O
InChIInChI=1S/C18H21F3N6O3/c1-24-16(18(19,20)21)23-27(17(24)30)12-4-6-25(7-5-12)15(29)9-26-10-22-13(8-14(26)28)11-2-3-11/h8,10-12H,2-7,9H2,1H3
InChIKeyMZUHDXVJTVTSFP-UHFFFAOYSA-N
MW426.40 g/mol
LogP0.90
Rot. Bonds4

About 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one

6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one (PubChem CID 119103227) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
PubChem CID119103227
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)Cn3cnc(C4CC4)cc3=O)CC2)c1=O
InChIInChI=1S/C18H21F3N6O3/c1-24-16(18(19,20)21)23-27(17(24)30)12-4-6-25(7-5-12)15(29)9-26-10-22-13(8-14(26)28)11-2-3-11/h8,10-12H,2-7,9H2,1H3
InChIKeyMZUHDXVJTVTSFP-UHFFFAOYSA-N
XLogP0.90
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one (CID 119103227) is 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)Cn3cnc(C4CC4)cc3=O)CC2)c1=O.
What is the InChIKey of 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
The InChIKey is MZUHDXVJTVTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O3/c1-24-16(18(19,20)21)23-27(17(24)30)12-4-6-25(7-5-12)15(29)9-26-10-22-13(8-14(26)28)11-2-3-11/h8,10-12H,2-7,9H2,1H3.
What are the key properties of 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one?
6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one has a molecular weight of 426.40 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 119103227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).