2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide

C31H37F9N8O — CID 58966396

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

2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide (PubChem CID 58966396) has the molecular formula C31H37F9N8O and a molecular weight of 708.67 g/mol. Its IUPAC name is 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide
• PubChem CID: 58966396
• Molecular Formula: C31H37F9N8O
• Molecular Weight: 708.67 g/mol
• Exact Mass: 708.29
• IUPAC Name: 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(C(N)=O)N(C)C)CC1
• InChI: InChI=1S/C31H37F9N8O/c1-5-25(47-10-8-19(9-11-47)26(27(41)49)45(2)3)24-7-6-21(29(32,33)34)14-20(24)17-48(28-42-44-46(4)43-28)16-18-12-22(30(35,36)37)15-23(13-18)31(38,39)40/h6-7,12-15,19,25-26H,5,8-11,16-17H2,1-4H3,(H2,41,49)
• InChIKey: ZHDMKYKDVBDQLH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 96.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide (CID 58966396) is 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide.

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

The canonical SMILES for 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(C(N)=O)N(C)C)CC1.

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

The InChIKey is ZHDMKYKDVBDQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F9N8O/c1-5-25(47-10-8-19(9-11-47)26(27(41)49)45(2)3)24-7-6-21(29(32,33)34)14-20(24)17-48(28-42-44-46(4)43-28)16-18-12-22(30(35,36)37)15-23(13-18)31(38,39)40/h6-7,12-15,19,25-26H,5,8-11,16-17H2,1-4H3,(H2,41,49).

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

2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide has a molecular weight of 708.67 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 58966396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).