4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C31H30F3N3O3 — CID 45280139

About 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 45280139) has the molecular formula C31H30F3N3O3 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 45280139
• Molecular Formula: C31H30F3N3O3
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: O=C(NCCCN1CCCC1)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1
• InChI: InChI=1S/C31H30F3N3O3/c32-31(33,34)25-9-2-1-8-24(25)21-37-26-10-3-4-11-27(26)40-28(30(37)39)20-22-12-14-23(15-13-22)29(38)35-16-7-19-36-17-5-6-18-36/h1-4,8-15,20H,5-7,16-19,21H2,(H,35,38)/b28-20-
• InChIKey: JKNVEXJZOJCWFQ-RRAHZORUSA-N
• XLogP: 5.89
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 45280139) is 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1ccc(/C=C2\Oc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)cc1.

What is the InChIKey of 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is JKNVEXJZOJCWFQ-RRAHZORUSA-N. The full InChI is InChI=1S/C31H30F3N3O3/c32-31(33,34)25-9-2-1-8-24(25)21-37-26-10-3-4-11-27(26)40-28(30(37)39)20-22-12-14-23(15-13-22)29(38)35-16-7-19-36-17-5-6-18-36/h1-4,8-15,20H,5-7,16-19,21H2,(H,35,38)/b28-20-.

What are the key properties of 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 549.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 45280139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).