N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C32H31ClF4N8O6 — CID 177161791

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 177161791) has the molecular formula C32H31ClF4N8O6 and a molecular weight of 735.09 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 177161791
• Molecular Formula: C32H31ClF4N8O6
• Molecular Weight: 735.09 g/mol
• Exact Mass: 734.20
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCC(c3c(C(C)O)n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4nc(C5=CCOCC5)nn4c3=O)C(F)C2)c1O
• InChI: InChI=1S/C32H31ClF4N8O6/c1-15-27(48)25(39-14-38-15)30(50)43-8-5-19(21(34)12-43)24-26(16(2)46)44(13-23(47)40-22-4-3-18(11-20(22)33)32(35,36)37)31-41-28(42-45(31)29(24)49)17-6-9-51-10-7-17/h3-4,6,11,14,16,19,21,46,48H,5,7-10,12-13H2,1-2H3,(H,40,47)
• InChIKey: TUPKZPCVXZIZNI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 177.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.09
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 177161791) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is Cc1ncnc(C(=O)N2CCC(c3c(C(C)O)n(CC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c4nc(C5=CCOCC5)nn4c3=O)C(F)C2)c1O.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is TUPKZPCVXZIZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF4N8O6/c1-15-27(48)25(39-14-38-15)30(50)43-8-5-19(21(34)12-43)24-26(16(2)46)44(13-23(47)40-22-4-3-18(11-20(22)33)32(35,36)37)31-41-28(42-45(31)29(24)49)17-6-9-51-10-7-17/h3-4,6,11,14,16,19,21,46,48H,5,7-10,12-13H2,1-2H3,(H,40,47).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 735.09 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 177161791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).