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

C34H32ClF3N10O5 — CID 176929105

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-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-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 176929105) has the molecular formula C34H32ClF3N10O5 and a molecular weight of 753.14 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-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-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 176929105
• Molecular Formula: C34H32ClF3N10O5
• Molecular Weight: 753.14 g/mol
• Exact Mass: 752.22
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)OCCN4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C34H32ClF3N10O5/c1-3-24-28(45-9-11-46(12-10-45)31(51)27-29(50)18(2)40-17-41-27)32(52)48-33(43-30(44-48)19-4-6-23-25(14-19)53-13-8-39-23)47(24)16-26(49)42-22-7-5-20(15-21(22)35)34(36,37)38/h4-7,14-15,17,39,50H,3,8-13,16H2,1-2H3,(H,42,49)
• InChIKey: SQXVCGUQEGICLP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 172.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.14
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-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-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 176929105) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-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-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-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-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)OCCN4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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

The InChIKey is SQXVCGUQEGICLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N10O5/c1-3-24-28(45-9-11-46(12-10-45)31(51)27-29(50)18(2)40-17-41-27)32(52)48-33(43-30(44-48)19-4-6-23-25(14-19)53-13-8-39-23)47(24)16-26(49)42-22-7-5-20(15-21(22)35)34(36,37)38/h4-7,14-15,17,39,50H,3,8-13,16H2,1-2H3,(H,42,49).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-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-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 753.14 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 176929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).