(3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C25H18F3N3O4 — CID 93015649

About (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 93015649) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 93015649
• Molecular Formula: C25H18F3N3O4
• Molecular Weight: 481.43 g/mol
• Exact Mass: 481.12
• IUPAC Name: (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]1c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1
• InChI: InChI=1S/C25H18F3N3O4/c26-25(27,28)18-9-6-15(7-10-18)16-8-11-22-20(14-16)29-23(35-22)21-5-2-12-30(21)24(32)17-3-1-4-19(13-17)31(33)34/h1,3-4,6-11,13-14,21H,2,5,12H2/t21-/m1/s1
• InChIKey: CVRJMLOVNSCQJK-OAQYLSRUSA-N
• XLogP: 6.40
• TPSA: 89.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 93015649) is (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCC[C@@H]1c1nc2cc(-c3ccc(C(F)(F)F)cc3)ccc2o1.

What is the InChIKey of (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is CVRJMLOVNSCQJK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)18-9-6-15(7-10-18)16-8-11-22-20(14-16)29-23(35-22)21-5-2-12-30(21)24(32)17-3-1-4-19(13-17)31(33)34/h1,3-4,6-11,13-14,21H,2,5,12H2/t21-/m1/s1.

What are the key properties of (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

(3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 481.43 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-nitrophenyl)-[(2R)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93015649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).