[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

C22H15F4N3O7 — CID 90013458

IUPAC[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCCn1c(=O)oc2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C22H15F4N3O7/c1-2-27-14-7-6-12(8-15(14)35-20(27)32)28-10-16(36-21(33)34)18(30)29(19(28)31)9-11-4-3-5-13(23)17(11)22(24,25)26/h3-8,10H,2,9H2,1H3,(H,33,34)
InChIKeyAHCSLTDXJHHSEC-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.19
Rot. Bonds5

About [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate

[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (PubChem CID 90013458) has the molecular formula C22H15F4N3O7 and a molecular weight of 509.37 g/mol. Its IUPAC name is [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
PubChem CID90013458
Molecular FormulaC22H15F4N3O7
Molecular Weight509.37 g/mol
Exact Mass509.08
IUPAC Name[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
SMILESCCn1c(=O)oc2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21
InChIInChI=1S/C22H15F4N3O7/c1-2-27-14-7-6-12(8-15(14)35-20(27)32)28-10-16(36-21(33)34)18(30)29(19(28)31)9-11-4-3-5-13(23)17(11)22(24,25)26/h3-8,10H,2,9H2,1H3,(H,33,34)
InChIKeyAHCSLTDXJHHSEC-UHFFFAOYSA-N
XLogP3.19
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 121248518
[1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90021361
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-(1,3,3-trimethyl-2-oxoindol-5-yl)pyrimidin-5-yl] hydrogen carbonate
CID 121248542
[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90020153
[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90033887
ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 90022416
1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 90021359
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90013668
[1-(2-carbamoyl-1-methylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90023226
6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 121248582
[1-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 118064705
[3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(triazol-1-yl)phenyl]pyrimidin-5-yl] hydrogen carbonate
CID 118064912

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate (CID 90013458) is [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is CCn1c(=O)oc2cc(-n3cc(OC(=O)O)c(=O)n(Cc4cccc(F)c4C(F)(F)F)c3=O)ccc21.
What is the InChIKey of [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
The InChIKey is AHCSLTDXJHHSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3O7/c1-2-27-14-7-6-12(8-15(14)35-20(27)32)28-10-16(36-21(33)34)18(30)29(19(28)31)9-11-4-3-5-13(23)17(11)22(24,25)26/h3-8,10H,2,9H2,1H3,(H,33,34).
What are the key properties of [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate?
[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate has a molecular weight of 509.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 90013458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).