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

C28H30F9N5O — CID 58968604

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 58968604) 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-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 58968604
• Molecular Formula: C28H30F9N5O
• Molecular Weight: 623.56 g/mol
• Exact Mass: 623.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCO[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)C1CCCCC1
• InChI: InChI=1S/C28H30F9N5O/c1-3-43-24(18-7-5-4-6-8-18)23-10-9-20(26(29,30)31)13-19(23)16-42(25-38-40-41(2)39-25)15-17-11-21(27(32,33)34)14-22(12-17)28(35,36)37/h9-14,18,24H,3-8,15-16H2,1-2H3/t24-/m0/s1
• InChIKey: QOCUENUZQRFDNC-DEOSSOPVSA-N
• XLogP: 8.13
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 58968604) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCO[C@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)C1CCCCC1.

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

The InChIKey is QOCUENUZQRFDNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30F9N5O/c1-3-43-24(18-7-5-4-6-8-18)23-10-9-20(26(29,30)31)13-19(23)16-42(25-38-40-41(2)39-25)15-17-11-21(27(32,33)34)14-22(12-17)28(35,36)37/h9-14,18,24H,3-8,15-16H2,1-2H3/t24-/m0/s1.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 623.56 g/mol, XLogP of 8.13, 9 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-[(S)-cyclohexyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 58968604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).