N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

C28H34F6N6O — CID 87792604

About N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 87792604) has the molecular formula C28H34F6N6O and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
• PubChem CID: 87792604
• Molecular Formula: C28H34F6N6O
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.27
• IUPAC Name: N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
• SMILES: CCN(CC1CCCCC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C28H34F6N6O/c1-4-39(16-20-8-6-5-7-9-20)25-11-10-24(41-28(32,33)34)15-22(25)18-40(26-35-37-38(3)36-26)17-21-12-19(2)13-23(14-21)27(29,30)31/h10-15,20H,4-9,16-18H2,1-3H3
• InChIKey: IKFGSABOLPMMLN-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The IUPAC name of N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 87792604) is N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

What is the SMILES notation for N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The canonical SMILES for N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CCN(CC1CCCCC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

The InChIKey is IKFGSABOLPMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N6O/c1-4-39(16-20-8-6-5-7-9-20)25-11-10-24(41-28(32,33)34)15-22(25)18-40(26-35-37-38(3)36-26)17-21-12-19(2)13-23(14-21)27(29,30)31/h10-15,20H,4-9,16-18H2,1-3H3.

What are the key properties of N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?

N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 584.61 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 87792604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).