4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

C33H40ClF6N5O2 — CID 10101141

About 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride

4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 10101141) has the molecular formula C33H40ClF6N5O2 and a molecular weight of 688.16 g/mol. Its IUPAC name is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 10101141
• Molecular Formula: C33H40ClF6N5O2
• Molecular Weight: 688.16 g/mol
• Exact Mass: 687.28
• IUPAC Name: 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-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)c1ncn(C)n1)CCCC2.Cl
• InChI: InChI=1S/C33H39F6N5O2.ClH/c1-3-43(17-21-8-10-23(11-9-21)30(45)46)29-15-25-7-5-4-6-24(25)14-26(29)19-44(31-40-20-42(2)41-31)18-22-12-27(32(34,35)36)16-28(13-22)33(37,38)39;/h12-16,20-21,23H,3-11,17-19H2,1-2H3,(H,45,46);1H
• InChIKey: KNKNRJNODZKCQH-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.16
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 10101141) is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-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)c1ncn(C)n1)CCCC2.Cl.

What is the InChIKey of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is KNKNRJNODZKCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6N5O2.ClH/c1-3-43(17-21-8-10-23(11-9-21)30(45)46)29-15-25-7-5-4-6-24(25)14-26(29)19-44(31-40-20-42(2)41-31)18-22-12-27(32(34,35)36)16-28(13-22)33(37,38)39;/h12-16,20-21,23H,3-11,17-19H2,1-2H3,(H,45,46);1H.

What are the key properties of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride?

4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 688.16 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 10101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).