6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid

C29H33F9N6O3 — CID 59658043

About 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid

6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid (PubChem CID 59658043) has the molecular formula C29H33F9N6O3 and a molecular weight of 684.60 g/mol. Its IUPAC name is 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid
• PubChem CID: 59658043
• Molecular Formula: C29H33F9N6O3
• Molecular Weight: 684.60 g/mol
• Exact Mass: 684.25
• IUPAC Name: 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid
• SMILES: CCN(CCC(C)(C)CCC(=O)O)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C29H33F9N6O3/c1-5-43(11-10-26(2,3)9-8-24(45)46)23-7-6-22(47-29(36,37)38)14-19(23)17-44(25-39-41-42(4)40-25)16-18-12-20(27(30,31)32)15-21(13-18)28(33,34)35/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,45,46)
• InChIKey: XVUZQTTXSNJCKO-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.60
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid?

The IUPAC name of 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid (CID 59658043) is 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid.

What is the SMILES notation for 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid?

The canonical SMILES for 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid is CCN(CCC(C)(C)CCC(=O)O)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 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid?

The InChIKey is XVUZQTTXSNJCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F9N6O3/c1-5-43(11-10-26(2,3)9-8-24(45)46)23-7-6-22(47-29(36,37)38)14-19(23)17-44(25-39-41-42(4)40-25)16-18-12-20(27(30,31)32)15-21(13-18)28(33,34)35/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,45,46).

What are the key properties of 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid?

6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid has a molecular weight of 684.60 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 59658043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).