N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C28H32F9N7 — CID 58966397

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58966397) has the molecular formula C28H32F9N7 and a molecular weight of 637.60 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 58966397
• Molecular Formula: C28H32F9N7
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.26
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCN(C)C(C)C1
• InChI: InChI=1S/C28H32F9N7/c1-5-24(43-9-8-41(3)17(2)14-43)23-7-6-20(26(29,30)31)12-19(23)16-44(25-38-40-42(4)39-25)15-18-10-21(27(32,33)34)13-22(11-18)28(35,36)37/h6-7,10-13,17,24H,5,8-9,14-16H2,1-4H3
• InChIKey: WVKQSYLCUSORIG-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 53.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58966397) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCN(C)C(C)C1.

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

The InChIKey is WVKQSYLCUSORIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F9N7/c1-5-24(43-9-8-41(3)17(2)14-43)23-7-6-20(26(29,30)31)12-19(23)16-44(25-38-40-42(4)39-25)15-18-10-21(27(32,33)34)13-22(11-18)28(35,36)37/h6-7,10-13,17,24H,5,8-9,14-16H2,1-4H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 637.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58966397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).