6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride

C31H39ClF6N6O2 — CID 87308747

About 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride

6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride (PubChem CID 87308747) has the molecular formula C31H39ClF6N6O2 and a molecular weight of 677.13 g/mol. Its IUPAC name is 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride
• PubChem CID: 87308747
• Molecular Formula: C31H39ClF6N6O2
• Molecular Weight: 677.13 g/mol
• Exact Mass: 676.27
• IUPAC Name: 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride
• SMILES: CCN(CC(C)(C)CCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.Cl
• InChI: InChI=1S/C31H38F6N6O2.ClH/c1-5-42(19-29(2,3)11-7-10-27(44)45)26-15-22-9-6-8-21(22)14-23(26)18-43(28-38-40-41(4)39-28)17-20-12-24(30(32,33)34)16-25(13-20)31(35,36)37;/h12-16H,5-11,17-19H2,1-4H3,(H,44,45);1H
• InChIKey: WXYNIPSHUSUCCP-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.13
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride?

The IUPAC name of 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride (CID 87308747) is 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride.

What is the SMILES notation for 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride?

The canonical SMILES for 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride is CCN(CC(C)(C)CCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.Cl.

What is the InChIKey of 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride?

The InChIKey is WXYNIPSHUSUCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6N6O2.ClH/c1-5-42(19-29(2,3)11-7-10-27(44)45)26-15-22-9-6-8-21(22)14-23(26)18-43(28-38-40-41(4)39-28)17-20-12-24(30(32,33)34)16-25(13-20)31(35,36)37;/h12-16H,5-11,17-19H2,1-4H3,(H,44,45);1H.

What are the key properties of 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride?

6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride has a molecular weight of 677.13 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]-5,5-dimethylhexanoic acid;hydrochloride is sourced from PubChem (CID 87308747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).