4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile

C32H28F9N7O — CID 58966466

About 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile

4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile (PubChem CID 58966466) has the molecular formula C32H28F9N7O and a molecular weight of 697.61 g/mol. Its IUPAC name is 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile
• PubChem CID: 58966466
• Molecular Formula: C32H28F9N7O
• Molecular Weight: 697.61 g/mol
• Exact Mass: 697.22
• IUPAC Name: 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC(Oc2ccc(C#N)cc2)C1
• InChI: InChI=1S/C32H28F9N7O/c1-3-28(47-17-26(18-47)49-25-7-4-19(14-42)5-8-25)27-9-6-22(30(33,34)35)12-21(27)16-48(29-43-45-46(2)44-29)15-20-10-23(31(36,37)38)13-24(11-20)32(39,40)41/h4-13,26,28H,3,15-18H2,1-2H3
• InChIKey: SZDHSAFLMXHFPT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 83.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.61
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile?

The IUPAC name of 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile (CID 58966466) is 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile.

What is the SMILES notation for 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile?

The canonical SMILES for 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC(Oc2ccc(C#N)cc2)C1.

What is the InChIKey of 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile?

The InChIKey is SZDHSAFLMXHFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F9N7O/c1-3-28(47-17-26(18-47)49-25-7-4-19(14-42)5-8-25)27-9-6-22(30(33,34)35)12-21(27)16-48(29-43-45-46(2)44-29)15-20-10-23(31(36,37)38)13-24(11-20)32(39,40)41/h4-13,26,28H,3,15-18H2,1-2H3.

What are the key properties of 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile?

4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile has a molecular weight of 697.61 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 58966466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).