2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile

C22H15F4N5O2 — CID 136627182

IUPAC2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3cccc(F)c3C(F)(F)F)cc12
InChIInChI=1S/C22H15F4N5O2/c1-32-18-11(10-27)5-6-15-13(18)9-16(28-15)20-29-21-19(33-8-7-31(21)30-20)12-3-2-4-14(23)17(12)22(24,25)26/h2-6,9,19,28H,7-8H2,1H3
InChIKeySBJYGLWYBXZUAW-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.58
Rot. Bonds3

About 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile

2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile (PubChem CID 136627182) has the molecular formula C22H15F4N5O2 and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
PubChem CID136627182
Molecular FormulaC22H15F4N5O2
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Name2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile
SMILESCOc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3cccc(F)c3C(F)(F)F)cc12
InChIInChI=1S/C22H15F4N5O2/c1-32-18-11(10-27)5-6-15-13(18)9-16(28-15)20-29-21-19(33-8-7-31(21)30-20)12-3-2-4-14(23)17(12)22(24,25)26/h2-6,9,19,28H,7-8H2,1H3
InChIKeySBJYGLWYBXZUAW-UHFFFAOYSA-N
XLogP4.58
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
The IUPAC name of 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile (CID 136627182) is 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile is COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCOC4c3cccc(F)c3C(F)(F)F)cc12.
What is the InChIKey of 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
The InChIKey is SBJYGLWYBXZUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5O2/c1-32-18-11(10-27)5-6-15-13(18)9-16(28-15)20-29-21-19(33-8-7-31(21)30-20)12-3-2-4-14(23)17(12)22(24,25)26/h2-6,9,19,28H,7-8H2,1H3.
What are the key properties of 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile?
2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile has a molecular weight of 457.39 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazin-2-yl]-4-methoxy-1H-indole-5-carbonitrile is sourced from PubChem (CID 136627182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).