N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide

C31H34ClF3N8O5 — CID 177322556

About N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide

N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide (PubChem CID 177322556) has the molecular formula C31H34ClF3N8O5 and a molecular weight of 691.11 g/mol. Its IUPAC name is N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide
• PubChem CID: 177322556
• Molecular Formula: C31H34ClF3N8O5
• Molecular Weight: 691.11 g/mol
• Exact Mass: 690.23
• IUPAC Name: N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCC1CN(C(C)=O)CCN1c1c(CC)n(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2nc(C3=CCOCC3)nn2c1=O
• InChI: InChI=1S/C31H34ClF3N8O5/c1-4-24-27(41-11-10-40(18(3)44)16-21(41)15-36-25(45)5-2)29(47)43-30(38-28(39-43)19-8-12-48-13-9-19)42(24)17-26(46)37-23-7-6-20(14-22(23)32)31(33,34)35/h5-8,14,21H,2,4,9-13,15-17H2,1,3H3,(H,36,45)(H,37,46)
• InChIKey: BSQKGZZDWUQOFO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 143.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.11
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide (CID 177322556) is N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CN(C(C)=O)CCN1c1c(CC)n(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2nc(C3=CCOCC3)nn2c1=O.

What is the InChIKey of N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide?

The InChIKey is BSQKGZZDWUQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF3N8O5/c1-4-24-27(41-11-10-40(18(3)44)16-21(41)15-36-25(45)5-2)29(47)43-30(38-28(39-43)19-8-12-48-13-9-19)42(24)17-26(46)37-23-7-6-20(14-22(23)32)31(33,34)35/h5-8,14,21H,2,4,9-13,15-17H2,1,3H3,(H,36,45)(H,37,46).

What are the key properties of N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide?

N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide has a molecular weight of 691.11 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-acetyl-1-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazin-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 177322556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).