1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C23H17F3N4O2 — CID 92711015

About 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 92711015) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 92711015
• Molecular Formula: C23H17F3N4O2
• Molecular Weight: 438.41 g/mol
• Exact Mass: 438.13
• IUPAC Name: 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccccc1C(F)(F)F)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2)o1
• InChI: InChI=1S/C23H17F3N4O2/c24-23(25,26)17-13-7-8-14-18(17)27-22(31)28-19(15-9-3-1-4-10-15)21-30-29-20(32-21)16-11-5-2-6-12-16/h1-14,19H,(H2,27,28,31)/t19-/m0/s1
• InChIKey: OJYYSDRCPKLZET-IBGZPJMESA-N
• XLogP: 5.67
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 92711015) is 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2)o1.

What is the InChIKey of 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is OJYYSDRCPKLZET-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17F3N4O2/c24-23(25,26)17-13-7-8-14-18(17)27-22(31)28-19(15-9-3-1-4-10-15)21-30-29-20(32-21)16-11-5-2-6-12-16/h1-14,19H,(H2,27,28,31)/t19-/m0/s1.

What are the key properties of 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 438.41 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 92711015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).