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

C28H31F9N6O — CID 87792426

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 87792426) has the molecular formula C28H31F9N6O and a molecular weight of 638.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 87792426
• Molecular Formula: C28H31F9N6O
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.24
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCN(CC1CCCCC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C28H31F9N6O/c1-3-42(15-18-7-5-4-6-8-18)24-10-9-23(44-28(35,36)37)13-20(24)17-43(25-38-40-41(2)39-25)16-19-11-21(26(29,30)31)14-22(12-19)27(32,33)34/h9-14,18H,3-8,15-17H2,1-2H3
• InChIKey: FIMDBFLGTJYVEL-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	7.76
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine (CID 87792426) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine is CCN(CC1CCCCC1)c1ccc(OC(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-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is FIMDBFLGTJYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F9N6O/c1-3-42(15-18-7-5-4-6-8-18)24-10-9-23(44-28(35,36)37)13-20(24)17-43(25-38-40-41(2)39-25)16-19-11-21(26(29,30)31)14-22(12-19)27(32,33)34/h9-14,18H,3-8,15-17H2,1-2H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 638.58 g/mol, XLogP of 7.76, 10 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-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 87792426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).