4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline

C25H23F3N6O2 — CID 135510025

IUPAC4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFC(F)(F)Oc1ccc2[nH]c(-c3nc(CNc4ccc(CCCCn5ccnn5)cc4)co3)cc2c1
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-8-9-22-18(13-21)14-23(32-22)24-31-20(16-35-24)15-29-19-6-4-17(5-7-19)3-1-2-11-34-12-10-30-33-34/h4-10,12-14,16,29,32H,1-3,11,15H2
InChIKeyHPRPDEANHUQDGJ-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.95
Rot. Bonds10

About 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline

4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 135510025) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID135510025
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFC(F)(F)Oc1ccc2[nH]c(-c3nc(CNc4ccc(CCCCn5ccnn5)cc4)co3)cc2c1
InChIInChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-8-9-22-18(13-21)14-23(32-22)24-31-20(16-35-24)15-29-19-6-4-17(5-7-19)3-1-2-11-34-12-10-30-33-34/h4-10,12-14,16,29,32H,1-3,11,15H2
InChIKeyHPRPDEANHUQDGJ-UHFFFAOYSA-N
XLogP5.95
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline (CID 135510025) is 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline is FC(F)(F)Oc1ccc2[nH]c(-c3nc(CNc4ccc(CCCCn5ccnn5)cc4)co3)cc2c1.
What is the InChIKey of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is HPRPDEANHUQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)36-21-8-9-22-18(13-21)14-23(32-22)24-31-20(16-35-24)15-29-19-6-4-17(5-7-19)3-1-2-11-34-12-10-30-33-34/h4-10,12-14,16,29,32H,1-3,11,15H2.
What are the key properties of 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline?
4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 496.49 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(triazol-1-yl)butyl]-N-[[2-[5-(trifluoromethoxy)-1H-indol-2-yl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 135510025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).