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

C29H34F6N6O2 — CID 10461914

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

methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate (PubChem CID 10461914) has the molecular formula C29H34F6N6O2 and a molecular weight of 612.62 g/mol. Its IUPAC name is methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-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-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate
• PubChem CID: 10461914
• Molecular Formula: C29H34F6N6O2
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.26
• IUPAC Name: methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-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)c1nnn(C)n1)CCC2
• InChI: InChI=1S/C29H34F6N6O2/c1-4-40(11-6-5-10-26(42)43-3)25-15-21-9-7-8-20(21)14-22(25)18-41(27-36-38-39(2)37-27)17-19-12-23(28(30,31)32)16-24(13-19)29(33,34)35/h12-16H,4-11,17-18H2,1-3H3
• InChIKey: VYHOEAJPNSJKDF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methyltetrazol-5-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-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate (CID 10461914) is methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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-(2-methyltetrazol-5-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)c1nnn(C)n1)CCC2.

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

The InChIKey is VYHOEAJPNSJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N6O2/c1-4-40(11-6-5-10-26(42)43-3)25-15-21-9-7-8-20(21)14-22(25)18-41(27-36-38-39(2)37-27)17-19-12-23(28(30,31)32)16-24(13-19)29(33,34)35/h12-16H,4-11,17-18H2,1-3H3.

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

methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate has a molecular weight of 612.62 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoate is sourced from PubChem (CID 10461914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).