1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C32H24F9N7O2 — CID 121469206

About 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 121469206) has the molecular formula C32H24F9N7O2 and a molecular weight of 709.57 g/mol. Its IUPAC name is 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 121469206
• Molecular Formula: C32H24F9N7O2
• Molecular Weight: 709.57 g/mol
• Exact Mass: 709.18
• IUPAC Name: 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(OC(F)(F)F)cc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C32H24F9N7O2/c33-30(34,35)15-16-48(18-19-9-12-21(13-10-19)50-32(39,40)41)27-14-11-20(22-5-1-2-6-23(22)28-44-46-47-45-28)17-26(27)43-29(49)42-25-8-4-3-7-24(25)31(36,37)38/h1-14,17H,15-16,18H2,(H2,42,43,49)(H,44,45,46,47)
• InChIKey: RZKKHWCFMROSPB-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.57
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 121469206) is 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(OC(F)(F)F)cc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is RZKKHWCFMROSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F9N7O2/c33-30(34,35)15-16-48(18-19-9-12-21(13-10-19)50-32(39,40)41)27-14-11-20(22-5-1-2-6-23(22)28-44-46-47-45-28)17-26(27)43-29(49)42-25-8-4-3-7-24(25)31(36,37)38/h1-14,17H,15-16,18H2,(H2,42,43,49)(H,44,45,46,47).

What are the key properties of 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 709.57 g/mol, XLogP of 9.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl-(3,3,3-trifluoropropyl)amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121469206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).