4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C34H36ClF9N2O3 — CID 46851267

About 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 46851267) has the molecular formula C34H36ClF9N2O3 and a molecular weight of 727.11 g/mol. Its IUPAC name is 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 46851267
• Molecular Formula: C34H36ClF9N2O3
• Molecular Weight: 727.11 g/mol
• Exact Mass: 726.23
• IUPAC Name: 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: CCN(CC1CCC(C(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C)cc1.Cl
• InChI: InChI=1S/C34H35F9N2O3.ClH/c1-3-44(18-22-6-8-24(9-7-22)31(46)47)30-13-12-29(48-34(41,42)43)16-25(30)20-45(28-10-4-21(2)5-11-28)19-23-14-26(32(35,36)37)17-27(15-23)33(38,39)40;/h4-5,10-17,22,24H,3,6-9,18-20H2,1-2H3,(H,46,47);1H
• InChIKey: IBBVBGFBICIPFY-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.11
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 46851267) is 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is CCN(CC1CCC(C(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C)cc1.Cl.

What is the InChIKey of 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is IBBVBGFBICIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F9N2O3.ClH/c1-3-44(18-22-6-8-24(9-7-22)31(46)47)30-13-12-29(48-34(41,42)43)16-25(30)20-45(28-10-4-21(2)5-11-28)19-23-14-26(32(35,36)37)17-27(15-23)33(38,39)40;/h4-5,10-17,22,24H,3,6-9,18-20H2,1-2H3,(H,46,47);1H.

What are the key properties of 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 727.11 g/mol, XLogP of 10.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylanilino]methyl]-N-ethyl-4-(trifluoromethoxy)anilino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 46851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).