1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile

C27H26F9N7 — CID 24756874

About 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile (PubChem CID 24756874) has the molecular formula C27H26F9N7 and a molecular weight of 619.54 g/mol. Its IUPAC name is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile
• PubChem CID: 24756874
• Molecular Formula: C27H26F9N7
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile
• SMILES: CC(C)C(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC(C#N)C1
• InChI: InChI=1S/C27H26F9N7/c1-15(2)23(42-12-17(10-37)13-42)22-5-4-19(25(28,29)30)8-18(22)14-43(24-38-40-41(3)39-24)11-16-6-20(26(31,32)33)9-21(7-16)27(34,35)36/h4-9,15,17,23H,11-14H2,1-3H3
• InChIKey: CZDGLYWGHRRGGQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile (CID 24756874) is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile.

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

The canonical SMILES for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile is CC(C)C(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CC(C#N)C1.

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

The InChIKey is CZDGLYWGHRRGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F9N7/c1-15(2)23(42-12-17(10-37)13-42)22-5-4-19(25(28,29)30)8-18(22)14-43(24-38-40-41(3)39-24)11-16-6-20(26(31,32)33)9-21(7-16)27(34,35)36/h4-9,15,17,23H,11-14H2,1-3H3.

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

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile has a molecular weight of 619.54 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile is sourced from PubChem (CID 24756874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).