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

C21H15F8N3O2S — CID 135126239

IUPAC(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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(OC(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIInChI=1S/C21H15F8N3O2S/c22-14-3-1-10(6-15(23)16-4-2-11(7-31-16)34-21(27,28)29)5-12(14)19-9-33-17(20(24,25)26)13(19)8-35-18(30)32-19/h1-7,13,17H,8-9H2,(H2,30,32)/b15-6-/t13-,17+,19-/m1/s1
InChIKeyYVNTYZHIQCBZIN-XKMNTDACSA-N
MW525.42 g/mol
LogP5.42
Rot. Bonds4

About (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (PubChem CID 135126239) has the molecular formula C21H15F8N3O2S and a molecular weight of 525.42 g/mol. Its IUPAC name is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine
PubChem CID135126239
Molecular FormulaC21H15F8N3O2S
Molecular Weight525.42 g/mol
Exact Mass525.08
IUPAC Name(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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(OC(F)(F)F)cn4)ccc3F)CO[C@H](C(F)(F)F)[C@H]2CS1
InChIInChI=1S/C21H15F8N3O2S/c22-14-3-1-10(6-15(23)16-4-2-11(7-31-16)34-21(27,28)29)5-12(14)19-9-33-17(20(24,25)26)13(19)8-35-18(30)32-19/h1-7,13,17H,8-9H2,(H2,30,32)/b15-6-/t13-,17+,19-/m1/s1
InChIKeyYVNTYZHIQCBZIN-XKMNTDACSA-N
XLogP5.42
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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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Related Compounds

CID 118722347
CID 118722347
CID 168269192
CID 168269192
CID 168278825
CID 168278825
CID 86343144
CID 86343144
CID 86343337
CID 86343337
CID 135125159
CID 135125159
CID 135126157
CID 135126157
CID 135126161
CID 135126161
CID 135126532
CID 135126532
CID 150236639
CID 150236639
CID 71268882
CID 71268882
CID 86343338
CID 86343338

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine (CID 135126239) is (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-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(OC(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-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine?
The InChIKey is YVNTYZHIQCBZIN-XKMNTDACSA-N. The full InChI is InChI=1S/C21H15F8N3O2S/c22-14-3-1-10(6-15(23)16-4-2-11(7-31-16)34-21(27,28)29)5-12(14)19-9-33-17(20(24,25)26)13(19)8-35-18(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-(trifluoromethoxy)-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-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine has a molecular weight of 525.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 135126239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).