N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C33H40ClF3N10O3 — CID 177031298

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 177031298) has the molecular formula C33H40ClF3N10O3 and a molecular weight of 717.20 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• PubChem CID: 177031298
• Molecular Formula: C33H40ClF3N10O3
• Molecular Weight: 717.20 g/mol
• Exact Mass: 716.29
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
• SMILES: CCCC/C=C(\CCC)c1nc2n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c(CC)c(N3CCN(C(=O)Cn4cncn4)CC3)c(=O)n2n1
• InChI: InChI=1S/C33H40ClF3N10O3/c1-4-7-8-10-22(9-5-2)30-41-32-46(18-27(48)40-25-12-11-23(17-24(25)34)33(35,36)37)26(6-3)29(31(50)47(32)42-30)44-15-13-43(14-16-44)28(49)19-45-21-38-20-39-45/h10-12,17,20-21H,4-9,13-16,18-19H2,1-3H3,(H,40,48)/b22-10+
• InChIKey: NMTBIYPMNHRLHU-LSHDLFTRSA-N
• XLogP: 5.08
• TPSA: 135.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.20
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 177031298) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[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-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCCC/C=C(\CCC)c1nc2n(CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)c(CC)c(N3CCN(C(=O)Cn4cncn4)CC3)c(=O)n2n1.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

The InChIKey is NMTBIYPMNHRLHU-LSHDLFTRSA-N. The full InChI is InChI=1S/C33H40ClF3N10O3/c1-4-7-8-10-22(9-5-2)30-41-32-46(18-27(48)40-25-12-11-23(17-24(25)34)33(35,36)37)26(6-3)29(31(50)47(32)42-30)44-15-13-43(14-16-44)28(49)19-45-21-38-20-39-45/h10-12,17,20-21H,4-9,13-16,18-19H2,1-3H3,(H,40,48)/b22-10+.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 717.20 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-[(E)-non-4-en-4-yl]-7-oxo-6-[4-[2-(1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 177031298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).