methyl 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-carboxylate

C34H40F6N4O2 — CID 10055401

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 10055401) has the molecular formula C34H40F6N4O2 and a molecular weight of 650.71 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

• Compound Name: methyl 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-carboxylate
• PubChem CID: 10055401
• Molecular Formula: C34H40F6N4O2
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.31
• IUPAC Name: methyl 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-carboxylate
• SMILES: CCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2
• InChI: InChI=1S/C34H40F6N4O2/c1-4-43(19-22-8-10-24(11-9-22)32(45)46-3)30-17-26-7-5-6-25(26)16-27(30)21-44(31-12-13-42(2)41-31)20-23-14-28(33(35,36)37)18-29(15-23)34(38,39)40/h12-18,22,24H,4-11,19-21H2,1-3H3
• InChIKey: RQJYPDGQYRKWCW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?

The IUPAC name of methyl 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-carboxylate (CID 10055401) is methyl 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-carboxylate.

What is the SMILES notation for methyl 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-carboxylate?

The canonical SMILES for methyl 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-carboxylate is CCN(CC1CCC(C(=O)OC)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2.

What is the InChIKey of methyl 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-carboxylate?

The InChIKey is RQJYPDGQYRKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F6N4O2/c1-4-43(19-22-8-10-24(11-9-22)32(45)46-3)30-17-26-7-5-6-25(26)16-27(30)21-44(31-12-13-42(2)41-31)20-23-14-28(33(35,36)37)18-29(15-23)34(38,39)40/h12-18,22,24H,4-11,19-21H2,1-3H3.

What are the key properties of methyl 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-carboxylate?

methyl 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-carboxylate has a molecular weight of 650.71 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-carboxylate is sourced from PubChem (CID 10055401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).