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

C19H18F5N3O2S — CID 51351992

IUPAC(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C(C)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C19H18F5N3O2S/c1-18(12-8-14(21)15(22)9-13(12)20)16(30(28,29)27(3)17(25)26-18)10-4-6-11(7-5-10)19(2,23)24/h4-9,16H,1-3H3,(H2,25,26)/t16-,18-/m1/s1
InChIKeyNMAXPHLIYWTQJX-SJLPKXTDSA-N
MW447.43 g/mol
LogP3.76
Rot. Bonds3

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

(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351992) has the molecular formula C19H18F5N3O2S and a molecular weight of 447.43 g/mol. Its IUPAC name is (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351992
Molecular FormulaC19H18F5N3O2S
Molecular Weight447.43 g/mol
Exact Mass447.10
IUPAC Name(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C(C)(F)F)cc2)S1(=O)=O
InChIInChI=1S/C19H18F5N3O2S/c1-18(12-8-14(21)15(22)9-13(12)20)16(30(28,29)27(3)17(25)26-18)10-4-6-11(7-5-10)19(2,23)24/h4-9,16H,1-3H3,(H2,25,26)/t16-,18-/m1/s1
InChIKeyNMAXPHLIYWTQJX-SJLPKXTDSA-N
XLogP3.76
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
CID 51039261
(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

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51351992) is (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(F)c(F)cc2F)[C@@H](c2ccc(C(C)(F)F)cc2)S1(=O)=O.
What is the InChIKey of (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is NMAXPHLIYWTQJX-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H18F5N3O2S/c1-18(12-8-14(21)15(22)9-13(12)20)16(30(28,29)27(3)17(25)26-18)10-4-6-11(7-5-10)19(2,23)24/h4-9,16H,1-3H3,(H2,25,26)/t16-,18-/m1/s1.
What are the key properties of (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 447.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[4-(1,1-difluoroethyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).