2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine

C24H19F6N3O — CID 58040309

IUPAC2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
SMILESFC(F)(F)COc1nc(CCc2ccc3c(c2)C=CC3)nc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H19F6N3O/c25-23(26,27)14-34-22-32-20(10-8-15-7-9-17-4-2-5-18(17)11-15)31-21(33-22)13-16-3-1-6-19(12-16)24(28,29)30/h1-3,5-7,9,11-12H,4,8,10,13-14H2
InChIKeyXAELYEPLFKQLJZ-UHFFFAOYSA-N
MW479.42 g/mol
LogP5.78
Rot. Bonds7

About 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine

2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine (PubChem CID 58040309) has the molecular formula C24H19F6N3O and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
PubChem CID58040309
Molecular FormulaC24H19F6N3O
Molecular Weight479.42 g/mol
Exact Mass479.14
IUPAC Name2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
SMILESFC(F)(F)COc1nc(CCc2ccc3c(c2)C=CC3)nc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H19F6N3O/c25-23(26,27)14-34-22-32-20(10-8-15-7-9-17-4-2-5-18(17)11-15)31-21(33-22)13-16-3-1-6-19(12-16)24(28,29)30/h1-3,5-7,9,11-12H,4,8,10,13-14H2
InChIKeyXAELYEPLFKQLJZ-UHFFFAOYSA-N
XLogP5.78
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-piperidin-4-yl-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
CID 58039451
1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one
CID 58039879
2-chloro-4-ethoxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58039427
2-(pyridin-4-ylmethyl)-4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 87237426
2-chloro-4-propyl-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58040421
ethyl 4-[3-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]benzoyl]piperazine-1-carboxylate
CID 58040230
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
2-[(4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 87237269
4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039876
3,5-dimethyl-4-[4-[[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]piperidin-1-yl]sulfonyl-1,2-oxazole
CID 58040208
5-iodo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazole
CID 102618418
4,6-dichloro-5-iodo-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 66316212

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine?
The IUPAC name of 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine (CID 58040309) is 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine.
What is the SMILES notation for 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine?
The canonical SMILES for 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine is FC(F)(F)COc1nc(CCc2ccc3c(c2)C=CC3)nc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine?
The InChIKey is XAELYEPLFKQLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O/c25-23(26,27)14-34-22-32-20(10-8-15-7-9-17-4-2-5-18(17)11-15)31-21(33-22)13-16-3-1-6-19(12-16)24(28,29)30/h1-3,5-7,9,11-12H,4,8,10,13-14H2.
What are the key properties of 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine?
2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine has a molecular weight of 479.42 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine is sourced from PubChem (CID 58040309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).