3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole

C27H27F3N6 — CID 142471719

IUPAC3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
SMILESCn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2cnc[nH]2)c2ccccc21
InChIInChI=1S/C27H27F3N6/c1-35-17-20(23-9-2-3-10-24(23)35)11-12-25-33-34-26(36(25)13-5-8-22-16-31-18-32-22)15-19-6-4-7-21(14-19)27(28,29)30/h2-4,6-7,9-10,14,16-18H,5,8,11-13,15H2,1H3,(H,31,32)
InChIKeyIRRZWWOOMULOIA-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.52
Rot. Bonds9

About 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole

3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole (PubChem CID 142471719) has the molecular formula C27H27F3N6 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole.

Molecular Properties

Compound Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
PubChem CID142471719
Molecular FormulaC27H27F3N6
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole
SMILESCn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2cnc[nH]2)c2ccccc21
InChIInChI=1S/C27H27F3N6/c1-35-17-20(23-9-2-3-10-24(23)35)11-12-25-33-34-26(36(25)13-5-8-22-16-31-18-32-22)15-19-6-4-7-21(14-19)27(28,29)30/h2-4,6-7,9-10,14,16-18H,5,8,11-13,15H2,1H3,(H,31,32)
InChIKeyIRRZWWOOMULOIA-UHFFFAOYSA-N
XLogP5.52
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole?
The IUPAC name of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole (CID 142471719) is 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole.
What is the SMILES notation for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole?
The canonical SMILES for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole is Cn1cc(CCc2nnc(Cc3cccc(C(F)(F)F)c3)n2CCCc2cnc[nH]2)c2ccccc21.
What is the InChIKey of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole?
The InChIKey is IRRZWWOOMULOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6/c1-35-17-20(23-9-2-3-10-24(23)35)11-12-25-33-34-26(36(25)13-5-8-22-16-31-18-32-22)15-19-6-4-7-21(14-19)27(28,29)30/h2-4,6-7,9-10,14,16-18H,5,8,11-13,15H2,1H3,(H,31,32).
What are the key properties of 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole?
3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole has a molecular weight of 492.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-1-methylindole is sourced from PubChem (CID 142471719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).