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

C29H34ClF9N6O2 — CID 87308454

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

6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride (PubChem CID 87308454) has the molecular formula C29H34ClF9N6O2 and a molecular weight of 705.07 g/mol. Its IUPAC name is 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride
• PubChem CID: 87308454
• Molecular Formula: C29H34ClF9N6O2
• Molecular Weight: 705.07 g/mol
• Exact Mass: 704.23
• IUPAC Name: 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride
• SMILES: CCN(CCC(C)(C)CCC(=O)O)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
• InChI: InChI=1S/C29H33F9N6O2.ClH/c1-5-43(11-10-26(2,3)9-8-24(45)46)23-7-6-20(27(30,31)32)14-19(23)17-44(25-39-41-42(4)40-25)16-18-12-21(28(33,34)35)15-22(13-18)29(36,37)38;/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,45,46);1H
• InChIKey: RLBNOJYCZQKZNJ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride?

The IUPAC name of 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride (CID 87308454) is 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride.

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

The canonical SMILES for 6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride is CCN(CCC(C)(C)CCC(=O)O)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.

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

The InChIKey is RLBNOJYCZQKZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F9N6O2.ClH/c1-5-43(11-10-26(2,3)9-8-24(45)46)23-7-6-20(27(30,31)32)14-19(23)17-44(25-39-41-42(4)40-25)16-18-12-21(28(33,34)35)15-22(13-18)29(36,37)38;/h6-7,12-15H,5,8-11,16-17H2,1-4H3,(H,45,46);1H.

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

6-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride has a molecular weight of 705.07 g/mol, XLogP of 8.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)anilino]-4,4-dimethylhexanoic acid;hydrochloride is sourced from PubChem (CID 87308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).