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

C20H20F5N3O2S — CID 51351958

IUPAC(5R,6R)-6-[4-(1,1-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCCC(F)(F)c1ccc([C@@H]2[C@@](C)(c3cc(F)c(F)cc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C20H20F5N3O2S/c1-4-20(24,25)12-7-5-11(6-8-12)17-19(2,27-18(26)28(3)31(17,29)30)13-9-15(22)16(23)10-14(13)21/h5-10,17H,4H2,1-3H3,(H2,26,27)/t17-,19-/m1/s1
InChIKeyGIXJGXPWCIKYOH-IEBWSBKVSA-N
MW461.46 g/mol
LogP4.15
Rot. Bonds4

About (5R,6R)-6-[4-(1,1-difluoropropyl)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-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351958) has the molecular formula C20H20F5N3O2S and a molecular weight of 461.46 g/mol. Its IUPAC name is (5R,6R)-6-[4-(1,1-difluoropropyl)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-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351958
Molecular FormulaC20H20F5N3O2S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Name(5R,6R)-6-[4-(1,1-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine
SMILESCCC(F)(F)c1ccc([C@@H]2[C@@](C)(c3cc(F)c(F)cc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C20H20F5N3O2S/c1-4-20(24,25)12-7-5-11(6-8-12)17-19(2,27-18(26)28(3)31(17,29)30)13-9-15(22)16(23)10-14(13)21/h5-10,17H,4H2,1-3H3,(H2,26,27)/t17-,19-/m1/s1
InChIKeyGIXJGXPWCIKYOH-IEBWSBKVSA-N
XLogP4.15
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6R)-6-[4-(1,1-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-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)-6-[4-(1,1-difluoropropyl)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-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine (CID 51351958) is (5R,6R)-6-[4-(1,1-difluoropropyl)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-difluoropropyl)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-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is CCC(F)(F)c1ccc([C@@H]2[C@@](C)(c3cc(F)c(F)cc3F)N=C(N)N(C)S2(=O)=O)cc1.
What is the InChIKey of (5R,6R)-6-[4-(1,1-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is GIXJGXPWCIKYOH-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H20F5N3O2S/c1-4-20(24,25)12-7-5-11(6-8-12)17-19(2,27-18(26)28(3)31(17,29)30)13-9-15(22)16(23)10-14(13)21/h5-10,17H,4H2,1-3H3,(H2,26,27)/t17-,19-/m1/s1.
What are the key properties of (5R,6R)-6-[4-(1,1-difluoropropyl)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-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 461.46 g/mol, XLogP of 4.15, 4 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-difluoropropyl)phenyl]-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).