N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C26H30F6N6O — CID 89332879

About N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 89332879) has the molecular formula C26H30F6N6O and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 89332879
• Molecular Formula: C26H30F6N6O
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: COC1(c2ccc(C(F)(F)F)cc2CN(Cc2cc(N)cc(C(F)(F)F)c2)c2nnn(C)n2)CCCCCC1
• InChI: InChI=1S/C26H30F6N6O/c1-37-35-23(34-36-37)38(15-17-11-20(26(30,31)32)14-21(33)12-17)16-18-13-19(25(27,28)29)7-8-22(18)24(39-2)9-5-3-4-6-10-24/h7-8,11-14H,3-6,9-10,15-16,33H2,1-2H3
• InChIKey: FULOWKSVWCKYRM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 89332879) is N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is COC1(c2ccc(C(F)(F)F)cc2CN(Cc2cc(N)cc(C(F)(F)F)c2)c2nnn(C)n2)CCCCCC1.

What is the InChIKey of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is FULOWKSVWCKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N6O/c1-37-35-23(34-36-37)38(15-17-11-20(26(30,31)32)14-21(33)12-17)16-18-13-19(25(27,28)29)7-8-22(18)24(39-2)9-5-3-4-6-10-24/h7-8,11-14H,3-6,9-10,15-16,33H2,1-2H3.

What are the key properties of N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 556.56 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 89332879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).