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

C33H39ClF6N4O2 — CID 10258960

About 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10258960) has the molecular formula C33H39ClF6N4O2 and a molecular weight of 673.14 g/mol. Its IUPAC name is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 10258960
• Molecular Formula: C33H39ClF6N4O2
• Molecular Weight: 673.14 g/mol
• Exact Mass: 672.27
• IUPAC Name: 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-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)c1ccn(C)n1)CCC2.Cl
• InChI: InChI=1S/C33H38F6N4O2.ClH/c1-3-42(18-21-7-9-23(10-8-21)31(44)45)29-16-25-6-4-5-24(25)15-26(29)20-43(30-11-12-41(2)40-30)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39;/h11-17,21,23H,3-10,18-20H2,1-2H3,(H,44,45);1H
• InChIKey: ZMWDWGIVUAHPOE-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.14
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10258960) is 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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)c1ccn(C)n1)CCC2.Cl.

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

The InChIKey is ZMWDWGIVUAHPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6N4O2.ClH/c1-3-42(18-21-7-9-23(10-8-21)31(44)45)29-16-25-6-4-5-24(25)15-26(29)20-43(30-11-12-41(2)40-30)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39;/h11-17,21,23H,3-10,18-20H2,1-2H3,(H,44,45);1H.

What are the key properties of 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 673.14 g/mol, XLogP of 8.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10258960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).