3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C19H24F3N5O — CID 126943648

About 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943648) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
• PubChem CID: 126943648
• Molecular Formula: C19H24F3N5O
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.19
• IUPAC Name: 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
• SMILES: O=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCCC3)CC1
• InChI: InChI=1S/C19H24F3N5O/c20-19(21,22)17-9-18(28)27(12-23-17)10-13-5-7-26(8-6-13)11-16-14-3-1-2-4-15(14)24-25-16/h9,12-13H,1-8,10-11H2,(H,24,25)
• InChIKey: PNCBISLMIWXOTB-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?

The IUPAC name of 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943648) is 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

What is the SMILES notation for 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?

The canonical SMILES for 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCCC3)CC1.

What is the InChIKey of 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?

The InChIKey is PNCBISLMIWXOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c20-19(21,22)17-9-18(28)27(12-23-17)10-13-5-7-26(8-6-13)11-16-14-3-1-2-4-15(14)24-25-16/h9,12-13H,1-8,10-11H2,(H,24,25).

What are the key properties of 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?

3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 395.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).