2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C21H26F3N5O2 — CID 136760993

About 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 136760993) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 136760993
• Molecular Formula: C21H26F3N5O2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.20
• IUPAC Name: 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
• SMILES: Cc1ccc(OC(C)C(=O)N2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1
• InChI: InChI=1S/C21H26F3N5O2/c1-13-5-7-16(8-6-13)31-14(2)19(30)28-9-3-4-15(11-28)17-10-18(21(22,23)24)29-20(27-17)25-12-26-29/h5-8,12,14-15,17-18H,3-4,9-11H2,1-2H3,(H,25,26,27)/t14?,15?,17-,18+/m0/s1
• InChIKey: DMTNJLHVLGLDHR-MUDYYLEHSA-N
• XLogP: 3.58
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 136760993) is 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)cc1.

What is the InChIKey of 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

The InChIKey is DMTNJLHVLGLDHR-MUDYYLEHSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-13-5-7-16(8-6-13)31-14(2)19(30)28-9-3-4-15(11-28)17-10-18(21(22,23)24)29-20(27-17)25-12-26-29/h5-8,12,14-15,17-18H,3-4,9-11H2,1-2H3,(H,25,26,27)/t14?,15?,17-,18+/m0/s1.

What are the key properties of 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?

2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 437.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenoxy)-1-[3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 136760993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).