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

C18H16F5N3O2S — CID 51039261

IUPAC(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2ccc(F)cc2F)[C@@H](c2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C18H16F5N3O2S/c1-17(13-8-7-12(19)9-14(13)20)15(29(27,28)26(2)16(24)25-17)10-3-5-11(6-4-10)18(21,22)23/h3-9,15H,1-2H3,(H2,24,25)/t15-,17-/m1/s1
InChIKeyQJPJHJREURVLCR-NVXWUHKLSA-N
MW433.40 g/mol
LogP3.53
Rot. Bonds2

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

(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51039261) has the molecular formula C18H16F5N3O2S and a molecular weight of 433.40 g/mol. Its IUPAC name is (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
PubChem CID51039261
Molecular FormulaC18H16F5N3O2S
Molecular Weight433.40 g/mol
Exact Mass433.09
IUPAC Name(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2ccc(F)cc2F)[C@@H](c2ccc(C(F)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C18H16F5N3O2S/c1-17(13-8-7-12(19)9-14(13)20)15(29(27,28)26(2)16(24)25-17)10-3-5-11(6-4-10)18(21,22)23/h3-9,15H,1-2H3,(H2,24,25)/t15-,17-/m1/s1
InChIKeyQJPJHJREURVLCR-NVXWUHKLSA-N
XLogP3.53
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 89095299
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095402
US11021493, Example 212
CID 135125014
(3R,6R)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095408
1,1,1-trifluoro-N-[4-(4-fluorophenyl)-4,5-diphenyl-5H-1,3-thiazol-2-yl]methanesulfonamide
CID 19385954
(5R,6R)-6-(4-tert-butylphenyl)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351841
(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
CID 51351842
(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351843
(5R,6R)-5-(2,5-difluorophenyl)-2,5-dimethyl-6-[4-(3-methyloxetan-3-yl)phenyl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351844
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1,1-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351881
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351917
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351918

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine (CID 51039261) is (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2ccc(F)cc2F)[C@@H](c2ccc(C(F)(F)F)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is QJPJHJREURVLCR-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H16F5N3O2S/c1-17(13-8-7-12(19)9-14(13)20)15(29(27,28)26(2)16(24)25-17)10-3-5-11(6-4-10)18(21,22)23/h3-9,15H,1-2H3,(H2,24,25)/t15-,17-/m1/s1.
What are the key properties of (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 433.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51039261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).