(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

C17H14F6N4O2S — CID 51351995

IUPAC(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2c(F)cc(F)cc2F)[C@@H](c2ccc(C(F)(F)F)nc2)S1(=O)=O
InChIInChI=1S/C17H14F6N4O2S/c1-16(13-10(19)5-9(18)6-11(13)20)14(30(28,29)27(2)15(24)26-16)8-3-4-12(25-7-8)17(21,22)23/h3-7,14H,1-2H3,(H2,24,26)/t14-,16-/m1/s1
InChIKeyDIDRNFWTXXTXFE-GDBMZVCRSA-N
MW452.38 g/mol
LogP3.06
Rot. Bonds2

About (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351995) has the molecular formula C17H14F6N4O2S and a molecular weight of 452.38 g/mol. Its IUPAC name is (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351995
Molecular FormulaC17H14F6N4O2S
Molecular Weight452.38 g/mol
Exact Mass452.07
IUPAC Name(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2c(F)cc(F)cc2F)[C@@H](c2ccc(C(F)(F)F)nc2)S1(=O)=O
InChIInChI=1S/C17H14F6N4O2S/c1-16(13-10(19)5-9(18)6-11(13)20)14(30(28,29)27(2)15(24)26-16)8-3-4-12(25-7-8)17(21,22)23/h3-7,14H,1-2H3,(H2,24,26)/t14-,16-/m1/s1
InChIKeyDIDRNFWTXXTXFE-GDBMZVCRSA-N
XLogP3.06
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51351995) is (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2c(F)cc(F)cc2F)[C@@H](c2ccc(C(F)(F)F)nc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is DIDRNFWTXXTXFE-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H14F6N4O2S/c1-16(13-10(19)5-9(18)6-11(13)20)14(30(28,29)27(2)15(24)26-16)8-3-4-12(25-7-8)17(21,22)23/h3-7,14H,1-2H3,(H2,24,26)/t14-,16-/m1/s1.
What are the key properties of (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 452.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-2,5-dimethyl-1,1-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-5-(2,4,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).