N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C₃₆H₃₇ClF₃N₉O₅ — CID 177030861

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 177030861) has the molecular formula C₃₆H₃₇ClF₃N₉O₅ and a molecular weight of 768.20 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-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-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 177030861
• Molecular Formula: C₃₆H₃₇ClF₃N₉O₅
• Molecular Weight: 768.20 g/mol
• Exact Mass: 767.26
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)C3=NCN(C)C(C)=C3O)CC2)c(=O)n2nc(-c3cccc4c3COCC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C36H37ClF3N9O5/c1-4-27-30(46-11-13-47(14-12-46)33(52)29-31(51)20(2)45(3)19-41-29)34(53)49-35(43-32(44-49)23-7-5-6-21-10-15-54-18-24(21)23)48(27)17-28(50)42-26-9-8-22(16-25(26)37)36(38,39)40/h5-9,16,51H,4,10-15,17-19H2,1-3H3,(H,42,50)
• InChIKey: DKYWAVDUFYOAGG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 149.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.20
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-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-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 177030861) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-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-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-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-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)C3=NCN(C)C(C)=C3O)CC2)c(=O)n2nc(-c3cccc4c3COCC4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is DKYWAVDUFYOAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF3N9O5/c1-4-27-30(46-11-13-47(14-12-46)33(52)29-31(51)20(2)45(3)19-41-29)34(53)49-35(43-32(44-49)23-7-5-6-21-10-15-54-18-24(21)23)48(27)17-28(50)42-26-9-8-22(16-25(26)37)36(38,39)40/h5-9,16,51H,4,10-15,17-19H2,1-3H3,(H,42,50).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 768.20 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 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-(3,4-dihydro-1H-isochromen-8-yl)-5-ethyl-6-[4-(5-hydroxy-1,6-dimethyl-2H-pyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 177030861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177030861 — identifiers, structure, computed properties (public domain)

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