1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one

C17H14F6N4O2 — CID 58039879

IUPAC1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one
SMILESO=C1CCN(c2nc(Cc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)C1
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)9-29-15-25-13(24-14(26-15)27-5-4-12(28)8-27)7-10-2-1-3-11(6-10)17(21,22)23/h1-3,6H,4-5,7-9H2
InChIKeyZQTBKFZCZKLUGH-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one

1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one (PubChem CID 58039879) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one
PubChem CID58039879
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Name1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one
SMILESO=C1CCN(c2nc(Cc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)C1
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)9-29-15-25-13(24-14(26-15)27-5-4-12(28)8-27)7-10-2-1-3-11(6-10)17(21,22)23/h1-3,6H,4-5,7-9H2
InChIKeyZQTBKFZCZKLUGH-UHFFFAOYSA-N
XLogP3.20
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-[2-(1H-inden-5-yl)ethyl]-4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58040309
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-(pyridin-4-ylmethyl)-4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazine
CID 87237426
2-chloro-4-ethoxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58039427
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
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
5-iodo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazole
CID 102618418
4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040193
cyclopropyl-[4-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
CID 58040390
4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039731
4,6-dichloro-5-iodo-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 66316212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one?
The IUPAC name of 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one (CID 58039879) is 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one is O=C1CCN(c2nc(Cc3cccc(C(F)(F)F)c3)nc(OCC(F)(F)F)n2)C1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one?
The InChIKey is ZQTBKFZCZKLUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c18-16(19,20)9-29-15-25-13(24-14(26-15)27-5-4-12(28)8-27)7-10-2-1-3-11(6-10)17(21,22)23/h1-3,6H,4-5,7-9H2.
What are the key properties of 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one?
1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one has a molecular weight of 420.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethoxy)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]pyrrolidin-3-one is sourced from PubChem (CID 58039879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).