N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C34H37ClF3N9O6S — CID 177182022

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 177182022) has the molecular formula C34H37ClF3N9O6S and a molecular weight of 792.24 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-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-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 177182022
• Molecular Formula: C34H37ClF3N9O6S
• Molecular Weight: 792.24 g/mol
• Exact Mass: 791.22
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3OC)CC2)c(=O)n2nc(C3=CCC(S(C)(=O)=O)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C34H37ClF3N9O6S/c1-5-25-28(44-12-14-45(15-13-44)31(49)27-29(53-3)19(2)39-18-40-27)32(50)47-33(42-30(43-47)20-6-9-22(10-7-20)54(4,51)52)46(25)17-26(48)41-24-11-8-21(16-23(24)35)34(36,37)38/h6,8,11,16,18,22H,5,7,9-10,12-15,17H2,1-4H3,(H,41,48)
• InChIKey: NKIFIWMTIQJDCJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 173.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.24
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-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-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 177182022) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-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-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-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-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3OC)CC2)c(=O)n2nc(C3=CCC(S(C)(=O)=O)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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

The InChIKey is NKIFIWMTIQJDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N9O6S/c1-5-25-28(44-12-14-45(15-13-44)31(49)27-29(53-3)19(2)39-18-40-27)32(50)47-33(42-30(43-47)20-6-9-22(10-7-20)54(4,51)52)46(25)17-26(48)41-24-11-8-21(16-23(24)35)34(36,37)38/h6,8,11,16,18,22H,5,7,9-10,12-15,17H2,1-4H3,(H,41,48).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 792.24 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-6-[4-(5-methoxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methylsulfonylcyclohexen-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 177182022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).