N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C28H30F9N5O — CID 24853308

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24853308) has the molecular formula C28H30F9N5O and a molecular weight of 623.56 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 24853308
• Molecular Formula: C28H30F9N5O
• Molecular Weight: 623.56 g/mol
• Exact Mass: 623.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2COCCC2CCCCC2)n1
• InChI: InChI=1S/C28H30F9N5O/c1-41-39-25(38-40-41)42(15-19-11-23(27(32,33)34)14-24(12-19)28(35,36)37)16-21-13-22(26(29,30)31)8-7-20(21)17-43-10-9-18-5-3-2-4-6-18/h7-8,11-14,18H,2-6,9-10,15-17H2,1H3
• InChIKey: CEXQYXCXMDBHDU-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24853308) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2COCCC2CCCCC2)n1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is CEXQYXCXMDBHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F9N5O/c1-41-39-25(38-40-41)42(15-19-11-23(27(32,33)34)14-24(12-19)28(35,36)37)16-21-13-22(26(29,30)31)8-7-20(21)17-43-10-9-18-5-3-2-4-6-18/h7-8,11-14,18H,2-6,9-10,15-17H2,1H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 623.56 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-cyclohexylethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24853308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).