(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C21H20F5N3O2S — CID 135126087

IUPAC(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C(F)(F)F)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H20F5N3O2S/c1-19(2)18(27)29-20(3,11-32(19,30)31)14-8-12(4-6-15(14)22)9-16(23)17-7-5-13(10-28-17)21(24,25)26/h4-10H,11H2,1-3H3,(H2,27,29)/b16-9-/t20-/m0/s1
InChIKeyHRXNXBJPPPFSBG-CPYXBQISSA-N
MW473.47 g/mol
LogP4.49
Rot. Bonds3

About (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135126087) has the molecular formula C21H20F5N3O2S and a molecular weight of 473.47 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135126087
Molecular FormulaC21H20F5N3O2S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C(F)(F)F)cn3)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H20F5N3O2S/c1-19(2)18(27)29-20(3,11-32(19,30)31)14-8-12(4-6-15(14)22)9-16(23)17-7-5-13(10-28-17)21(24,25)26/h4-10H,11H2,1-3H3,(H2,27,29)/b16-9-/t20-/m0/s1
InChIKeyHRXNXBJPPPFSBG-CPYXBQISSA-N
XLogP4.49
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135126087) is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C(F)(F)F)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is HRXNXBJPPPFSBG-CPYXBQISSA-N. The full InChI is InChI=1S/C21H20F5N3O2S/c1-19(2)18(27)29-20(3,11-32(19,30)31)14-8-12(4-6-15(14)22)9-16(23)17-7-5-13(10-28-17)21(24,25)26/h4-10H,11H2,1-3H3,(H2,27,29)/b16-9-/t20-/m0/s1.
What are the key properties of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 473.47 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135126087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).