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

C25H24ClF3N4O4S — CID 157477626

IUPAC1-[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
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N1CCCC2CN(S(=O)(=O)Nc3ccon3)CC=C21
InChIInChI=1S/C25H24ClF3N4O4S/c1-36-23-13-19(16-4-2-6-18(12-16)25(27,28)29)20(26)14-22(23)33-9-3-5-17-15-32(10-7-21(17)33)38(34,35)31-24-8-11-37-30-24/h2,4,6-8,11-14,17H,3,5,9-10,15H2,1H3,(H,30,31)
InChIKeyBVTZHLXIYFBFNL-UHFFFAOYSA-N
MW569.01 g/mol
LogP5.80
Rot. Bonds6

About 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

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 (PubChem CID 157477626) has the molecular formula C25H24ClF3N4O4S and a molecular weight of 569.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157477626
Molecular FormulaC25H24ClF3N4O4S
Molecular Weight569.01 g/mol
Exact Mass568.12
IUPAC Name1-[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
SMILESCOc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N1CCCC2CN(S(=O)(=O)Nc3ccon3)CC=C21
InChIInChI=1S/C25H24ClF3N4O4S/c1-36-23-13-19(16-4-2-6-18(12-16)25(27,28)29)20(26)14-22(23)33-9-3-5-17-15-32(10-7-21(17)33)38(34,35)31-24-8-11-37-30-24/h2,4,6-8,11-14,17H,3,5,9-10,15H2,1H3,(H,30,31)
InChIKeyBVTZHLXIYFBFNL-UHFFFAOYSA-N
XLogP5.80
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.01
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
(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
3-(3-methoxyphenyl)-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 3225979
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
CID 121333900
5-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 92726377
1-[5-chloro-4-[3-fluoro-3-(trifluoromethyl)cyclobutyl]-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497881
N,N-dimethyl-3-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidine-1-sulfonamide
CID 110255003
4-chloro-2-methoxy-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N1CCCC2CN(S(=O)(=O)Nc3ccon3)CC=C21.
What is the InChIKey of 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?
The InChIKey is BVTZHLXIYFBFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4S/c1-36-23-13-19(16-4-2-6-18(12-16)25(27,28)29)20(26)14-22(23)33-9-3-5-17-15-32(10-7-21(17)33)38(34,35)31-24-8-11-37-30-24/h2,4,6-8,11-14,17H,3,5,9-10,15H2,1H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 569.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157477626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).