N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C32H33ClFN7O2 — CID 16807289

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 16807289) has the molecular formula C32H33ClFN7O2 and a molecular weight of 602.11 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 16807289
• Molecular Formula: C32H33ClFN7O2
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1
• InChI: InChI=1S/C32H33ClFN7O2/c1-22-6-9-24(33)20-28(22)39-18-16-38(17-19-39)15-14-35-30(42)13-12-29-36-37-32-40(21-23-7-10-25(34)11-8-23)31(43)26-4-2-3-5-27(26)41(29)32/h2-11,20H,12-19,21H2,1H3,(H,35,42)
• InChIKey: PHNOKSNPZLTFNJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 16807289) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)CC1.

What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

The InChIKey is PHNOKSNPZLTFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O2/c1-22-6-9-24(33)20-28(22)39-18-16-38(17-19-39)15-14-35-30(42)13-12-29-36-37-32-40(21-23-7-10-25(34)11-8-23)31(43)26-4-2-3-5-27(26)41(29)32/h2-11,20H,12-19,21H2,1H3,(H,35,42).

What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide?

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 602.11 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[4-[(4-fluorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 16807289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).