N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C36H37ClF3N9O5 — CID 178087585

About N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 178087585) has the molecular formula C36H37ClF3N9O5 and a molecular weight of 768.20 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 178087585
• Molecular Formula: C36H37ClF3N9O5
• Molecular Weight: 768.20 g/mol
• Exact Mass: 767.26
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3C)CCO4)nc2n1CC.O=CNc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C28H32N8O4.C8H5ClF3NO/c1-5-20-23(33-10-12-34(13-11-33)26(38)22-24(37)17(4)29-15-30-22)27(39)36-28(35(20)6-2)31-25(32-36)19-7-8-21-18(16(19)3)9-14-40-21;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h7-8,15,37H,5-6,9-14H2,1-4H3;1-4H,(H,13,14)
• InChIKey: FKGPLKQAOIQOEU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 160.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.20
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 178087585) is N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3C)CCO4)nc2n1CC.O=CNc1ccc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is FKGPLKQAOIQOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4.C8H5ClF3NO/c1-5-20-23(33-10-12-34(13-11-33)26(38)22-24(37)17(4)29-15-30-22)27(39)36-28(35(20)6-2)31-25(32-36)19-7-8-21-18(16(19)3)9-14-40-21;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h7-8,15,37H,5-6,9-14H2,1-4H3;1-4H,(H,13,14).

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

N-[2-chloro-4-(trifluoromethyl)phenyl]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 768.20 g/mol, XLogP of 5.08, 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]formamide;4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(4-methyl-2,3-dihydro-1-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 178087585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).