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

C32H30ClF4N7O6 — CID 177162703

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(3-hydroxypyridine-2-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-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 177162703) has the molecular formula C32H30ClF4N7O6 and a molecular weight of 720.08 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-(3-hydroxypyridine-2-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-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 177162703
• Molecular Formula: C32H30ClF4N7O6
• Molecular Weight: 720.08 g/mol
• Exact Mass: 719.19
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CC(O)c1c(C2CCN(C(=O)c3ncccc3O)CC2F)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C32H30ClF4N7O6/c1-16(45)27-25(19-6-10-42(14-21(19)34)30(49)26-23(46)3-2-9-38-26)29(48)44-31(40-28(41-44)17-7-11-50-12-8-17)43(27)15-24(47)39-22-5-4-18(13-20(22)33)32(35,36)37/h2-5,7,9,13,16,19,21,45-46H,6,8,10-12,14-15H2,1H3,(H,39,47)
• InChIKey: DRUMEGXVBISRKL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 164.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.08
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(3-hydroxypyridine-2-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-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 177162703) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(3-hydroxypyridine-2-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-(3-hydroxypyridine-2-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-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CC(O)c1c(C2CCN(C(=O)c3ncccc3O)CC2F)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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

The InChIKey is DRUMEGXVBISRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF4N7O6/c1-16(45)27-25(19-6-10-42(14-21(19)34)30(49)26-23(46)3-2-9-38-26)29(48)44-31(40-28(41-44)17-7-11-50-12-8-17)43(27)15-24(47)39-22-5-4-18(13-20(22)33)32(35,36)37/h2-5,7,9,13,16,19,21,45-46H,6,8,10-12,14-15H2,1H3,(H,39,47).

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-(3-hydroxypyridine-2-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-(3-hydroxypyridine-2-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 720.08 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-(3-hydroxypyridine-2-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 177162703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).