(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

C21H15F8N3OS — CID 135126532

IUPAC(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(/C=C(\F)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIInChI=1S/C21H15F8N3OS/c22-14-3-1-10(6-15(23)16-4-2-11(7-31-16)20(24,25)26)5-12(14)19-9-33-17(21(27,28)29)13(19)8-34-18(30)32-19/h1-7,13,17H,8-9H2,(H2,30,32)/b15-6-/t13-,17+,19-/m1/s1
InChIKeyJZGAHRFJHBROMI-XKMNTDACSA-N
MW509.42 g/mol
LogP5.54
Rot. Bonds3

About (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine

(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126532) has the molecular formula C21H15F8N3OS and a molecular weight of 509.42 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID135126532
Molecular FormulaC21H15F8N3OS
Molecular Weight509.42 g/mol
Exact Mass509.08
IUPAC Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(/C=C(\F)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIInChI=1S/C21H15F8N3OS/c22-14-3-1-10(6-15(23)16-4-2-11(7-31-16)20(24,25)26)5-12(14)19-9-33-17(21(27,28)29)13(19)8-34-18(30)32-19/h1-7,13,17H,8-9H2,(H2,30,32)/b15-6-/t13-,17+,19-/m1/s1
InChIKeyJZGAHRFJHBROMI-XKMNTDACSA-N
XLogP5.54
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 135126532) is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(/C=C(\F)c4ccc(C(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1.
What is the InChIKey of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is JZGAHRFJHBROMI-XKMNTDACSA-N. The full InChI is InChI=1S/C21H15F8N3OS/c22-14-3-1-10(6-15(23)16-4-2-11(7-31-16)20(24,25)26)5-12(14)19-9-33-17(21(27,28)29)13(19)8-34-18(30)32-19/h1-7,13,17H,8-9H2,(H2,30,32)/b15-6-/t13-,17+,19-/m1/s1.
What are the key properties of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 509.42 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).