methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate

C30H34F6N4O3 — CID 87539100

About methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate

methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate (PubChem CID 87539100) has the molecular formula C30H34F6N4O3 and a molecular weight of 612.62 g/mol. Its IUPAC name is methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate
• PubChem CID: 87539100
• Molecular Formula: C30H34F6N4O3
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.25
• IUPAC Name: methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate
• SMILES: CCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2
• InChI: InChI=1S/C30H34F6N4O3/c1-4-39(11-6-5-10-27(41)42-3)26-15-22-9-7-8-21(22)14-23(26)18-40(28-37-19(2)43-38-28)17-20-12-24(29(31,32)33)16-25(13-20)30(34,35)36/h12-16H,4-11,17-18H2,1-3H3
• InChIKey: NXVNYAXVHQVSQX-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate?

The IUPAC name of methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate (CID 87539100) is methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate.

What is the SMILES notation for methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate?

The canonical SMILES for methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate is CCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2.

What is the InChIKey of methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate?

The InChIKey is NXVNYAXVHQVSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4O3/c1-4-39(11-6-5-10-27(41)42-3)26-15-22-9-7-8-21(22)14-23(26)18-40(28-37-19(2)43-38-28)17-20-12-24(29(31,32)33)16-25(13-20)30(34,35)36/h12-16H,4-11,17-18H2,1-3H3.

What are the key properties of methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate?

methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate has a molecular weight of 612.62 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate is sourced from PubChem (CID 87539100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).