ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate

C24H20F4N4O4 — CID 90022416

IUPACethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)ncn3CC)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C24H20F4N4O4/c1-3-30-13-29-18-10-15(8-9-19(18)30)31-12-16(22(34)36-4-2)21(33)32(23(31)35)11-14-6-5-7-17(25)20(14)24(26,27)28/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyIBHUMURJJDOOCM-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.75
Rot. Bonds6

About ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 90022416) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
PubChem CID90022416
Molecular FormulaC24H20F4N4O4
Molecular Weight504.44 g/mol
Exact Mass504.14
IUPAC Nameethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)ncn3CC)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C24H20F4N4O4/c1-3-30-13-29-18-10-15(8-9-19(18)30)31-12-16(22(34)36-4-2)21(33)32(23(31)35)11-14-6-5-7-17(25)20(14)24(26,27)28/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyIBHUMURJJDOOCM-UHFFFAOYSA-N
XLogP3.75
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (CID 90022416) is ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)ncn3CC)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O.
What is the InChIKey of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is IBHUMURJJDOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-3-30-13-29-18-10-15(8-9-19(18)30)31-12-16(22(34)36-4-2)21(33)32(23(31)35)11-14-6-5-7-17(25)20(14)24(26,27)28/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 504.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 90022416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).