4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C32H39ClF6N6O2 — CID 10078356

About 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10078356) has the molecular formula C32H39ClF6N6O2 and a molecular weight of 689.15 g/mol. Its IUPAC name is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 10078356
• Molecular Formula: C32H39ClF6N6O2
• Molecular Weight: 689.15 g/mol
• Exact Mass: 688.27
• IUPAC Name: 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCC2.Cl
• InChI: InChI=1S/C32H38F6N6O2.ClH/c1-3-42(17-20-8-10-22(11-9-20)29(45)46)28-15-24-7-5-6-23(24)14-25(28)19-43(30-39-41-44(4-2)40-30)18-21-12-26(31(33,34)35)16-27(13-21)32(36,37)38;/h12-16,20,22H,3-11,17-19H2,1-2H3,(H,45,46);1H
• InChIKey: KLCJBXPBMSGBGD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.15
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10078356) is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCC2.Cl.

What is the InChIKey of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is KLCJBXPBMSGBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6N6O2.ClH/c1-3-42(17-20-8-10-22(11-9-20)29(45)46)28-15-24-7-5-6-23(24)14-25(28)19-43(30-39-41-44(4-2)40-30)18-21-12-26(31(33,34)35)16-27(13-21)32(36,37)38;/h12-16,20,22H,3-11,17-19H2,1-2H3,(H,45,46);1H.

What are the key properties of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 689.15 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10078356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).