ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate

C22H21F3N4O5 — CID 134290168

IUPACethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)c(OC)cc2C)nc1=O
InChIInChI=1S/C22H21F3N4O5/c1-5-34-21(31)19-20(30)27-22(26-15-9-17(33-4)16(32-3)6-11(15)2)29(28-19)10-12-7-13(23)18(25)14(24)8-12/h6-9H,5,10H2,1-4H3,(H,26,27,30)
InChIKeyFJIRRPOGOYNBAP-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.35
Rot. Bonds8

About ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate

ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate (PubChem CID 134290168) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate
PubChem CID134290168
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Nameethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)c(OC)cc2C)nc1=O
InChIInChI=1S/C22H21F3N4O5/c1-5-34-21(31)19-20(30)27-22(26-15-9-17(33-4)16(32-3)6-11(15)2)29(28-19)10-12-7-13(23)18(25)14(24)8-12/h6-9H,5,10H2,1-4H3,(H,26,27,30)
InChIKeyFJIRRPOGOYNBAP-UHFFFAOYSA-N
XLogP3.35
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate (CID 134290168) is ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nn(Cc2cc(F)c(F)c(F)c2)c(Nc2cc(OC)c(OC)cc2C)nc1=O.
What is the InChIKey of ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is FJIRRPOGOYNBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-5-34-21(31)19-20(30)27-22(26-15-9-17(33-4)16(32-3)6-11(15)2)29(28-19)10-12-7-13(23)18(25)14(24)8-12/h6-9H,5,10H2,1-4H3,(H,26,27,30).
What are the key properties of ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate?
ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-dimethoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 134290168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).