(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C20H17F5N2O2S — CID 122362921

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccccc3OC(F)(F)F)C[C@H]2CS1
InChIInChI=1S/C20H17F5N2O2S/c21-12-5-6-14(15(22)8-12)19-10-28-17(7-11(19)9-30-18(26)27-19)13-3-1-2-4-16(13)29-20(23,24)25/h1-6,8,11,17H,7,9-10H2,(H2,26,27)/t11-,17+,19-/m0/s1
InChIKeyQTHUVEMVUWTNMD-JVMOKEISSA-N
MW444.43 g/mol
LogP4.90
Rot. Bonds3

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 122362921) has the molecular formula C20H17F5N2O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID122362921
Molecular FormulaC20H17F5N2O2S
Molecular Weight444.43 g/mol
Exact Mass444.09
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccccc3OC(F)(F)F)C[C@H]2CS1
InChIInChI=1S/C20H17F5N2O2S/c21-12-5-6-14(15(22)8-12)19-10-28-17(7-11(19)9-30-18(26)27-19)13-3-1-2-4-16(13)29-20(23,24)25/h1-6,8,11,17H,7,9-10H2,(H2,26,27)/t11-,17+,19-/m0/s1
InChIKeyQTHUVEMVUWTNMD-JVMOKEISSA-N
XLogP4.90
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 122362921) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccccc3OC(F)(F)F)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is QTHUVEMVUWTNMD-JVMOKEISSA-N. The full InChI is InChI=1S/C20H17F5N2O2S/c21-12-5-6-14(15(22)8-12)19-10-28-17(7-11(19)9-30-18(26)27-19)13-3-1-2-4-16(13)29-20(23,24)25/h1-6,8,11,17H,7,9-10H2,(H2,26,27)/t11-,17+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 444.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-[2-(trifluoromethoxy)phenyl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 122362921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).