4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide

C36H33F3N4O2 — CID 71044897

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide (PubChem CID 71044897) has the molecular formula C36H33F3N4O2 and a molecular weight of 610.68 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide
• PubChem CID: 71044897
• Molecular Formula: C36H33F3N4O2
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.26
• IUPAC Name: 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide
• SMILES: CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCc4ccc(N5CCC(C6=CCC(C(F)(F)F)C=C6)C5)cc4)cc3)oc12
• InChI: InChI=1S/C36H33F3N4O2/c1-22(2)31-17-24(19-40)18-32-33(31)45-35(42-32)27-7-5-26(6-8-27)34(44)41-20-23-3-13-30(14-4-23)43-16-15-28(21-43)25-9-11-29(12-10-25)36(37,38)39/h3-11,13-14,17-18,22,28-29H,12,15-16,20-21H2,1-2H3,(H,41,44)
• InChIKey: QOILZDAEYBGGJX-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide?

The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide (CID 71044897) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide?

The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCc4ccc(N5CCC(C6=CCC(C(F)(F)F)C=C6)C5)cc4)cc3)oc12.

What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide?

The InChIKey is QOILZDAEYBGGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N4O2/c1-22(2)31-17-24(19-40)18-32-33(31)45-35(42-32)27-7-5-26(6-8-27)34(44)41-20-23-3-13-30(14-4-23)43-16-15-28(21-43)25-9-11-29(12-10-25)36(37,38)39/h3-11,13-14,17-18,22,28-29H,12,15-16,20-21H2,1-2H3,(H,41,44).

What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide?

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide has a molecular weight of 610.68 g/mol, XLogP of 8.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[4-[3-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidin-1-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 71044897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).