N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine

C33H36F3N3 — CID 59658080

About N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine

N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 59658080) has the molecular formula C33H36F3N3 and a molecular weight of 531.67 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine.

Molecular Properties

• Compound Name: N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine
• PubChem CID: 59658080
• Molecular Formula: C33H36F3N3
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.29
• IUPAC Name: N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine
• SMILES: [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2ccccc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H36F3N3/c1-3-38(21-24-10-7-8-11-24)32-19-27-13-9-12-26(27)18-28(32)23-39(31-14-5-4-6-15-31)22-25-16-29(33(34,35)36)20-30(17-25)37-2/h4-6,14-20,24H,3,7-13,21-23H2,1H3
• InChIKey: OWASGVDSXSHQGX-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 10.84 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?

The IUPAC name of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine (CID 59658080) is N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine.

What is the SMILES notation for N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?

The canonical SMILES for N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine is [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2ccccc2)cc(C(F)(F)F)c1.

What is the InChIKey of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?

The InChIKey is OWASGVDSXSHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3/c1-3-38(21-24-10-7-8-11-24)32-19-27-13-9-12-26(27)18-28(32)23-39(31-14-5-4-6-15-31)22-25-16-29(33(34,35)36)20-30(17-25)37-2/h4-6,14-20,24H,3,7-13,21-23H2,1H3.

What are the key properties of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?

N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 531.67 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 59658080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).