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

C27H30F8N6O — CID 162554114

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

1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol (PubChem CID 162554114) has the molecular formula C27H30F8N6O and a molecular weight of 606.56 g/mol. Its IUPAC name is 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol
• PubChem CID: 162554114
• Molecular Formula: C27H30F8N6O
• Molecular Weight: 606.56 g/mol
• Exact Mass: 606.24
• IUPAC Name: 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)CC)c1)c1nnn(C)n1)N1CC(O)C1
• InChI: InChI=1S/C27H30F8N6O/c1-4-23(40-14-21(42)15-40)22-7-6-18(26(30,31)32)10-17(22)13-41(24-36-38-39(3)37-24)12-16-8-19(25(28,29)5-2)11-20(9-16)27(33,34)35/h6-11,21,23,42H,4-5,12-15H2,1-3H3
• InChIKey: MGOREBXTFNZQSJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol (CID 162554114) is 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol.

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

The canonical SMILES for 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)CC)c1)c1nnn(C)n1)N1CC(O)C1.

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

The InChIKey is MGOREBXTFNZQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F8N6O/c1-4-23(40-14-21(42)15-40)22-7-6-18(26(30,31)32)10-17(22)13-41(24-36-38-39(3)37-24)12-16-8-19(25(28,29)5-2)11-20(9-16)27(33,34)35/h6-11,21,23,42H,4-5,12-15H2,1-3H3.

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

1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol has a molecular weight of 606.56 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol is sourced from PubChem (CID 162554114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).