(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

C25H24F4N4O5S — CID 139531048

IUPAC(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
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(=O)CC[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21
InChIInChI=1S/C25H24F4N4O5S/c1-37-22-12-18(15-3-2-4-17(11-15)25(27,28)29)19(26)13-21(22)33-20-7-9-32(14-16(20)5-6-24(33)34)39(35,36)31-23-8-10-38-30-23/h2-4,8,10-13,16,20H,5-7,9,14H2,1H3,(H,30,31)/t16-,20-/m0/s1
InChIKeyHITXLUTUQDNCFV-JXFKEZNVSA-N
MW568.55 g/mol
LogP4.68
Rot. Bonds6

About (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

(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 (PubChem CID 139531048) has the molecular formula C25H24F4N4O5S and a molecular weight of 568.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139531048
Molecular FormulaC25H24F4N4O5S
Molecular Weight568.55 g/mol
Exact Mass568.14
IUPAC Name(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
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(=O)CC[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21
InChIInChI=1S/C25H24F4N4O5S/c1-37-22-12-18(15-3-2-4-17(11-15)25(27,28)29)19(26)13-21(22)33-20-7-9-32(14-16(20)5-6-24(33)34)39(35,36)31-23-8-10-38-30-23/h2-4,8,10-13,16,20H,5-7,9,14H2,1H3,(H,30,31)/t16-,20-/m0/s1
InChIKeyHITXLUTUQDNCFV-JXFKEZNVSA-N
XLogP4.68
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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
(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
(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
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
(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
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
1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-7-methyl-N-(1,2-oxazol-3-yl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134261901

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1N1C(=O)CC[C@H]2CN(S(=O)(=O)Nc3ccon3)CC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is HITXLUTUQDNCFV-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H24F4N4O5S/c1-37-22-12-18(15-3-2-4-17(11-15)25(27,28)29)19(26)13-21(22)33-20-7-9-32(14-16(20)5-6-24(33)34)39(35,36)31-23-8-10-38-30-23/h2-4,8,10-13,16,20H,5-7,9,14H2,1H3,(H,30,31)/t16-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139531048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).