2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide

C24H21Cl2F3N4O4 — CID 21093841

IUPAC2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NCC1(c2ccc(Cl)cc2)CCCOC1)c1cc(-n2ncc(=O)n(CC(F)(F)F)c2=O)ccc1Cl
InChIInChI=1S/C24H21Cl2F3N4O4/c25-16-4-2-15(3-5-16)23(8-1-9-37-14-23)12-30-21(35)18-10-17(6-7-19(18)26)33-22(36)32(13-24(27,28)29)20(34)11-31-33/h2-7,10-11H,1,8-9,12-14H2,(H,30,35)
InChIKeyLUGKRVGYDFLEFM-UHFFFAOYSA-N
MW557.36 g/mol
LogP3.74
Rot. Bonds6

About 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide (PubChem CID 21093841) has the molecular formula C24H21Cl2F3N4O4 and a molecular weight of 557.36 g/mol. Its IUPAC name is 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide
PubChem CID21093841
Molecular FormulaC24H21Cl2F3N4O4
Molecular Weight557.36 g/mol
Exact Mass556.09
IUPAC Name2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NCC1(c2ccc(Cl)cc2)CCCOC1)c1cc(-n2ncc(=O)n(CC(F)(F)F)c2=O)ccc1Cl
InChIInChI=1S/C24H21Cl2F3N4O4/c25-16-4-2-15(3-5-16)23(8-1-9-37-14-23)12-30-21(35)18-10-17(6-7-19(18)26)33-22(36)32(13-24(27,28)29)20(34)11-31-33/h2-7,10-11H,1,8-9,12-14H2,(H,30,35)
InChIKeyLUGKRVGYDFLEFM-UHFFFAOYSA-N
XLogP3.74
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide (CID 21093841) is 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide is O=C(NCC1(c2ccc(Cl)cc2)CCCOC1)c1cc(-n2ncc(=O)n(CC(F)(F)F)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide?
The InChIKey is LUGKRVGYDFLEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O4/c25-16-4-2-15(3-5-16)23(8-1-9-37-14-23)12-30-21(35)18-10-17(6-7-19(18)26)33-22(36)32(13-24(27,28)29)20(34)11-31-33/h2-7,10-11H,1,8-9,12-14H2,(H,30,35).
What are the key properties of 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide has a molecular weight of 557.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(4-chlorophenyl)oxan-3-yl]methyl]-5-[3,5-dioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 21093841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).