N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

C37H36F3N5O5 — CID 91170261

About N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide

N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 91170261) has the molecular formula C37H36F3N5O5 and a molecular weight of 687.72 g/mol. Its IUPAC name is N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 91170261
• Molecular Formula: C37H36F3N5O5
• Molecular Weight: 687.72 g/mol
• Exact Mass: 687.27
• IUPAC Name: N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
• SMILES: Cc1coc(C2CCCN2C(=O)c2cc(C(=O)NC(C)C(O)C(NCc3cccc(C(F)(F)F)c3)c3ccccc3)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C37H36F3N5O5/c1-22-21-50-35(43-22)30-12-7-14-45(30)36(48)28-18-26(17-27(19-28)34-41-13-15-49-34)33(47)44-23(2)32(46)31(25-9-4-3-5-10-25)42-20-24-8-6-11-29(16-24)37(38,39)40/h3-6,8-11,13,15-19,21,23,30-32,42,46H,7,12,14,20H2,1-2H3,(H,44,47)
• InChIKey: FDOFFNXCFKMFHG-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.72
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?

The IUPAC name of N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (CID 91170261) is N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

What is the SMILES notation for N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?

The canonical SMILES for N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is Cc1coc(C2CCCN2C(=O)c2cc(C(=O)NC(C)C(O)C(NCc3cccc(C(F)(F)F)c3)c3ccccc3)cc(-c3ncco3)c2)n1.

What is the InChIKey of N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?

The InChIKey is FDOFFNXCFKMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N5O5/c1-22-21-50-35(43-22)30-12-7-14-45(30)36(48)28-18-26(17-27(19-28)34-41-13-15-49-34)33(47)44-23(2)32(46)31(25-9-4-3-5-10-25)42-20-24-8-6-11-29(16-24)37(38,39)40/h3-6,8-11,13,15-19,21,23,30-32,42,46H,7,12,14,20H2,1-2H3,(H,44,47).

What are the key properties of N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide?

N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 687.72 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 91170261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).