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

C29H33F6N5O2 — CID 10394289

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

5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid (PubChem CID 10394289) has the molecular formula C29H33F6N5O2 and a molecular weight of 597.60 g/mol. Its IUPAC name is 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
• PubChem CID: 10394289
• Molecular Formula: C29H33F6N5O2
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.25
• IUPAC Name: 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid
• SMILES: CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2
• InChI: InChI=1S/C29H33F6N5O2/c1-3-39(10-5-4-9-26(41)42)25-14-21-8-6-7-20(21)13-22(25)17-40(27-36-18-38(2)37-27)16-19-11-23(28(30,31)32)15-24(12-19)29(33,34)35/h11-15,18H,3-10,16-17H2,1-2H3,(H,41,42)
• InChIKey: BGUJZIRVJWMRTH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid (CID 10394289) is 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid.

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

The canonical SMILES for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCC2.

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

The InChIKey is BGUJZIRVJWMRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N5O2/c1-3-39(10-5-4-9-26(41)42)25-14-21-8-6-7-20(21)13-22(25)17-40(27-36-18-38(2)37-27)16-19-11-23(28(30,31)32)15-24(12-19)29(33,34)35/h11-15,18H,3-10,16-17H2,1-2H3,(H,41,42).

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

5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid has a molecular weight of 597.60 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 10394289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).