4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

C34H40F3N5O2 — CID 59658042

About 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 59658042) has the molecular formula C34H40F3N5O2 and a molecular weight of 607.72 g/mol. Its IUPAC name is 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 59658042
• Molecular Formula: C34H40F3N5O2
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.31
• IUPAC Name: 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCC(C(=O)O)CC2)CCCC3)c2ccn(C)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H40F3N5O2/c1-4-41(20-23-9-11-25(12-10-23)33(43)44)31-18-27-8-6-5-7-26(27)17-28(31)22-42(32-13-14-40(3)39-32)21-24-15-29(34(35,36)37)19-30(16-24)38-2/h13-19,23,25H,4-12,20-22H2,1,3H3,(H,43,44)
• InChIKey: DCCVPEJLTIEEJE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 65.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 59658042) is 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCC(C(=O)O)CC2)CCCC3)c2ccn(C)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is DCCVPEJLTIEEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O2/c1-4-41(20-23-9-11-25(12-10-23)33(43)44)31-18-27-8-6-5-7-26(27)17-28(31)22-42(32-13-14-40(3)39-32)21-24-15-29(34(35,36)37)19-30(16-24)38-2/h13-19,23,25H,4-12,20-22H2,1,3H3,(H,43,44).

What are the key properties of 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 607.72 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[ethyl-[3-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59658042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).