7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C22H16F7N5 — CID 146302070

IUPAC7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cc(C(F)(F)F)cc4[nH]ccc34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C22H16F7N5/c1-9-32-33-19-20(2,3)31-15-8-13(23)16(17(22(27,28)29)18(15)34(9)19)12-6-10(21(24,25)26)7-14-11(12)4-5-30-14/h4-8,30-31H,1-3H3
InChIKeyPNEWFODHBFBBIN-UHFFFAOYSA-N
MW483.39 g/mol
LogP6.56
Rot. Bonds1

About 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline

7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302070) has the molecular formula C22H16F7N5 and a molecular weight of 483.39 g/mol. Its IUPAC name is 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302070
Molecular FormulaC22H16F7N5
Molecular Weight483.39 g/mol
Exact Mass483.13
IUPAC Name7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cc(C(F)(F)F)cc4[nH]ccc34)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C22H16F7N5/c1-9-32-33-19-20(2,3)31-15-8-13(23)16(17(22(27,28)29)18(15)34(9)19)12-6-10(21(24,25)26)7-14-11(12)4-5-30-14/h4-8,30-31H,1-3H3
InChIKeyPNEWFODHBFBBIN-UHFFFAOYSA-N
XLogP6.56
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302070) is 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1c(cc(F)c(-c3cc(C(F)(F)F)cc4[nH]ccc34)c1C(F)(F)F)NC2(C)C.
What is the InChIKey of 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is PNEWFODHBFBBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N5/c1-9-32-33-19-20(2,3)31-15-8-13(23)16(17(22(27,28)29)18(15)34(9)19)12-6-10(21(24,25)26)7-14-11(12)4-5-30-14/h4-8,30-31H,1-3H3.
What are the key properties of 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 483.39 g/mol, XLogP of 6.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-8-[6-(trifluoromethyl)-1H-indol-4-yl]-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).