N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide

C27H29F3N4O4 — CID 22429724

About N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide

N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide (PubChem CID 22429724) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide
• PubChem CID: 22429724
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide
• SMILES: O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N4O4/c28-27(29,30)18-8-7-11-20(16-18)32-24(36)17-34-22-13-4-3-12-21(22)25(37)33(26(34)38)15-6-5-14-23(35)31-19-9-1-2-10-19/h3-4,7-8,11-13,16,19H,1-2,5-6,9-10,14-15,17H2,(H,31,35)(H,32,36)
• InChIKey: BYDPDVWBGCHYGJ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide?

The IUPAC name of N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide (CID 22429724) is N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide.

What is the SMILES notation for N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide?

The canonical SMILES for N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide is O=C(Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide?

The InChIKey is BYDPDVWBGCHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c28-27(29,30)18-8-7-11-20(16-18)32-24(36)17-34-22-13-4-3-12-21(22)25(37)33(26(34)38)15-6-5-14-23(35)31-19-9-1-2-10-19/h3-4,7-8,11-13,16,19H,1-2,5-6,9-10,14-15,17H2,(H,31,35)(H,32,36).

What are the key properties of N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide?

N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide has a molecular weight of 530.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-5-[2,4-dioxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]quinazolin-3-yl]pentanamide is sourced from PubChem (CID 22429724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).