ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate

C22H22F4N2O4S — CID 42628015

IUPACethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F4N2O4S/c1-3-28-20(16-8-10-17(11-9-16)22(24,25)26)19(21(29)32-4-2)14-27(33(28,30)31)13-15-6-5-7-18(23)12-15/h5-12,14,20H,3-4,13H2,1-2H3
InChIKeyQBIMPVAOVYMEPV-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.42
Rot. Bonds6

About ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate

ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628015) has the molecular formula C22H22F4N2O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628015
Molecular FormulaC22H22F4N2O4S
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC Nameethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F4N2O4S/c1-3-28-20(16-8-10-17(11-9-16)22(24,25)26)19(21(29)32-4-2)14-27(33(28,30)31)13-15-6-5-7-18(23)12-15/h5-12,14,20H,3-4,13H2,1-2H3
InChIKeyQBIMPVAOVYMEPV-UHFFFAOYSA-N
XLogP4.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate (CID 42628015) is ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is QBIMPVAOVYMEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4S/c1-3-28-20(16-8-10-17(11-9-16)22(24,25)26)19(21(29)32-4-2)14-27(33(28,30)31)13-15-6-5-7-18(23)12-15/h5-12,14,20H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).