N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide

C25H28ClF3N4O2 — CID 4666240

About N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide

N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 4666240) has the molecular formula C25H28ClF3N4O2 and a molecular weight of 508.97 g/mol. Its IUPAC name is N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 4666240
• Molecular Formula: C25H28ClF3N4O2
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide
• SMILES: CC(c1nc2cc(Cl)ccc2c(=O)n1C)N(CCCCCCN)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H28ClF3N4O2/c1-16(22-31-21-15-19(26)11-12-20(21)24(35)32(22)2)33(14-6-4-3-5-13-30)23(34)17-7-9-18(10-8-17)25(27,28)29/h7-12,15-16H,3-6,13-14,30H2,1-2H3
• InChIKey: FHOSMUUHEOTVGL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide (CID 4666240) is N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide is CC(c1nc2cc(Cl)ccc2c(=O)n1C)N(CCCCCCN)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide?

The InChIKey is FHOSMUUHEOTVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O2/c1-16(22-31-21-15-19(26)11-12-20(21)24(35)32(22)2)33(14-6-4-3-5-13-30)23(34)17-7-9-18(10-8-17)25(27,28)29/h7-12,15-16H,3-6,13-14,30H2,1-2H3.

What are the key properties of N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide?

N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 508.97 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4666240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).