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

C33H38F6N4O2 — CID 10258961

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

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 (PubChem CID 10258961) has the molecular formula C33H38F6N4O2 and a molecular weight of 636.68 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.

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
• PubChem CID: 10258961
• Molecular Formula: C33H38F6N4O2
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.29
• 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
• SMILES: CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2
• InChI: InChI=1S/C33H38F6N4O2/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)
• InChIKey: BUXVGAREFNSIIT-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	7.87
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?

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 (CID 10258961) 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.

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?

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 is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1)CCC2.

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?

The InChIKey is BUXVGAREFNSIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6N4O2/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).

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?

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 has a molecular weight of 636.68 g/mol, XLogP of 7.87, 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 is sourced from PubChem (CID 10258961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).