(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide

C24H24F4N4O6S — CID 166714635

IUPAC(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(O)OC[C@@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@H]21
InChIInChI=1S/C24H24F4N4O6S/c1-36-21-10-17(14-3-2-4-16(9-14)24(26,27)28)18(25)11-20(21)32-19-5-7-31(12-15(19)13-37-23(32)33)39(34,35)30-22-6-8-38-29-22/h2-4,6,8-11,15,19,23,33H,5,7,12-13H2,1H3,(H,29,30)/t15-,19+,23?/m0/s1
InChIKeyQOTGQRUYTFWJSA-OKHNCJQGSA-N
MW572.54 g/mol
LogP3.67
Rot. Bonds6

About (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide

(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide (PubChem CID 166714635) has the molecular formula C24H24F4N4O6S and a molecular weight of 572.54 g/mol. Its IUPAC name is (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide.

Molecular Properties

Compound Name(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide
PubChem CID166714635
Molecular FormulaC24H24F4N4O6S
Molecular Weight572.54 g/mol
Exact Mass572.14
IUPAC Name(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(O)OC[C@@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@H]21
InChIInChI=1S/C24H24F4N4O6S/c1-36-21-10-17(14-3-2-4-16(9-14)24(26,27)28)18(25)11-20(21)32-19-5-7-31(12-15(19)13-37-23(32)33)39(34,35)30-22-6-8-38-29-22/h2-4,6,8-11,15,19,23,33H,5,7,12-13H2,1H3,(H,29,30)/t15-,19+,23?/m0/s1
InChIKeyQOTGQRUYTFWJSA-OKHNCJQGSA-N
XLogP3.67
TPSA117.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide with MolForge

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Related Compounds

(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide
CID 139530995
(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide;(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-d][1,3]oxazine-6-sulfonamide
CID 159081971
(4aS,8aS)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-sulfonamide
CID 139531048
(4aS,8aS)-1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
CID 139531206
N-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-[(4R)-1-(1,2-oxazol-3-ylsulfamoyl)piperidin-5-id-4-yl]acetamide;tungsten(2+)
CID 162460969
1-[5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-N-(1,2-oxazol-3-yl)-2,3,4,4a,5,7-hexahydro-1,6-naphthyridine-6-sulfonamide
CID 157477626
(4aS,8aS)-1-[5-fluoro-4-[(2E,4Z)-5-fluoro-4-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
CID 166714656
(8aS)-1-[5-fluoro-4-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
CID 139554398
(5R,6R)-5-ethyl-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-propylpiperidin-2-one;formaldehyde;3-methyl-1,2-oxazole
CID 153349014
1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2,3,4a,5,6,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;hydrochloride
CID 139531240
1-(6-bromo-5-fluoro-2-methoxy-3-pyridinyl)-N-(1,2-oxazol-3-yl)-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-sulfonamide
CID 139531183
1-[4-[3-(difluoromethyl)phenyl]-5-fluoro-2-methoxyphenyl]-6-[hydroxy-(1,2-oxazol-3-ylamino)sulfanylamino]-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazin-2-one
CID 139554405

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide?
The IUPAC name of (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide (CID 166714635) is (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide.
What is the SMILES notation for (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide?
The canonical SMILES for (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide is COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(O)OC[C@@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide?
The InChIKey is QOTGQRUYTFWJSA-OKHNCJQGSA-N. The full InChI is InChI=1S/C24H24F4N4O6S/c1-36-21-10-17(14-3-2-4-16(9-14)24(26,27)28)18(25)11-20(21)32-19-5-7-31(12-15(19)13-37-23(32)33)39(34,35)30-22-6-8-38-29-22/h2-4,6,8-11,15,19,23,33H,5,7,12-13H2,1H3,(H,29,30)/t15-,19+,23?/m0/s1.
What are the key properties of (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide?
(4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide has a molecular weight of 572.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-hydroxy-N-(1,2-oxazol-3-yl)-4,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-d][1,3]oxazine-6-sulfonamide is sourced from PubChem (CID 166714635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).