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

C32H32F9N7O — CID 11686259

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11686259) has the molecular formula C32H32F9N7O and a molecular weight of 701.64 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 11686259
• Molecular Formula: C32H32F9N7O
• Molecular Weight: 701.64 g/mol
• Exact Mass: 701.25
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: COc1ccc(CN2CCN(C)CC2)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C32H32F9N7O/c1-45-8-10-47(11-9-45)17-20-4-7-28(49-3)27(14-20)26-6-5-23(30(33,34)35)15-22(26)19-48(29-42-44-46(2)43-29)18-21-12-24(31(36,37)38)16-25(13-21)32(39,40)41/h4-7,12-16H,8-11,17-19H2,1-3H3
• InChIKey: WIAKUCPQRWZJAB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 62.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11686259) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is COc1ccc(CN2CCN(C)CC2)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

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

The InChIKey is WIAKUCPQRWZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F9N7O/c1-45-8-10-47(11-9-45)17-20-4-7-28(49-3)27(14-20)26-6-5-23(30(33,34)35)15-22(26)19-48(29-42-44-46(2)43-29)18-21-12-24(31(36,37)38)16-25(13-21)32(39,40)41/h4-7,12-16H,8-11,17-19H2,1-3H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 701.64 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11686259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).