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

C31H24F7N7O2 — CID 121469114

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

1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 121469114) has the molecular formula C31H24F7N7O2 and a molecular weight of 659.57 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 121469114
• Molecular Formula: C31H24F7N7O2
• Molecular Weight: 659.57 g/mol
• Exact Mass: 659.19
• IUPAC Name: 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(F)cc1
• InChI: InChI=1S/C31H24F7N7O2/c32-21-8-5-19(6-9-21)18-45(16-15-30(33,34)35)27-14-7-20(24-3-1-2-4-25(24)28-41-43-44-42-28)17-26(27)40-29(46)39-22-10-12-23(13-11-22)47-31(36,37)38/h1-14,17H,15-16,18H2,(H2,39,40,46)(H,41,42,43,44)
• InChIKey: FNQHNCCZEVXTHB-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.57
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 121469114) is 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)ccc1N(CCC(F)(F)F)Cc1ccc(F)cc1.

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

The InChIKey is FNQHNCCZEVXTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F7N7O2/c32-21-8-5-19(6-9-21)18-45(16-15-30(33,34)35)27-14-7-20(24-3-1-2-4-25(24)28-41-43-44-42-28)17-26(27)40-29(46)39-22-10-12-23(13-11-22)47-31(36,37)38/h1-14,17H,15-16,18H2,(H2,39,40,46)(H,41,42,43,44).

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

1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 659.57 g/mol, XLogP of 8.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-fluorophenyl)methyl-(3,3,3-trifluoropropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 121469114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).