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

C19H15ClF6N4O2S — CID 135125772

IUPAC(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ncc(C(F)(F)F)cc3Cl)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H15ClF6N4O2S/c1-18(8-33(31,32)30(2)17(27)29-18)11-3-9(4-13(21)15(11)23)5-14(22)16-12(20)6-10(7-28-16)19(24,25)26/h3-7H,8H2,1-2H3,(H2,27,29)/b14-5-/t18-/m0/s1
InChIKeyXTPKUGBRVKAUSC-BLCJYSFRSA-N
MW512.86 g/mol
LogP4.30
Rot. Bonds3

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

(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135125772) has the molecular formula C19H15ClF6N4O2S and a molecular weight of 512.86 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135125772
Molecular FormulaC19H15ClF6N4O2S
Molecular Weight512.86 g/mol
Exact Mass512.05
IUPAC Name(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ncc(C(F)(F)F)cc3Cl)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H15ClF6N4O2S/c1-18(8-33(31,32)30(2)17(27)29-18)11-3-9(4-13(21)15(11)23)5-14(22)16-12(20)6-10(7-28-16)19(24,25)26/h3-7H,8H2,1-2H3,(H2,27,29)/b14-5-/t18-/m0/s1
InChIKeyXTPKUGBRVKAUSC-BLCJYSFRSA-N
XLogP4.30
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135125772) is (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ncc(C(F)(F)F)cc3Cl)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is XTPKUGBRVKAUSC-BLCJYSFRSA-N. The full InChI is InChI=1S/C19H15ClF6N4O2S/c1-18(8-33(31,32)30(2)17(27)29-18)11-3-9(4-13(21)15(11)23)5-14(22)16-12(20)6-10(7-28-16)19(24,25)26/h3-7H,8H2,1-2H3,(H2,27,29)/b14-5-/t18-/m0/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 512.86 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(Z)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135125772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).