2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C29H28F5N7O5 — CID 174322464

About 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 174322464) has the molecular formula C29H28F5N7O5 and a molecular weight of 649.58 g/mol. Its IUPAC name is 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 174322464
• Molecular Formula: C29H28F5N7O5
• Molecular Weight: 649.58 g/mol
• Exact Mass: 649.21
• IUPAC Name: 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1c(C2CCN(C(=O)c3ccc(F)c(F)c3O)CC2)c(=O)n2nc(NCCO)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H28F5N7O5/c1-15-22(16-8-11-39(12-9-16)25(45)19-6-7-20(30)23(31)24(19)44)26(46)41-28(37-27(38-41)35-10-13-42)40(15)14-21(43)36-18-4-2-17(3-5-18)29(32,33)34/h2-7,16,42,44H,8-14H2,1H3,(H,35,38)(H,36,43)
• InChIKey: IOSPCTLITDAFRD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 154.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 174322464) is 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is Cc1c(C2CCN(C(=O)c3ccc(F)c(F)c3O)CC2)c(=O)n2nc(NCCO)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is IOSPCTLITDAFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N7O5/c1-15-22(16-8-11-39(12-9-16)25(45)19-6-7-20(30)23(31)24(19)44)26(46)41-28(37-27(38-41)35-10-13-42)40(15)14-21(43)36-18-4-2-17(3-5-18)29(32,33)34/h2-7,16,42,44H,8-14H2,1H3,(H,35,38)(H,36,43).

What are the key properties of 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 649.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 174322464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).