3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one

C21H17ClF5N3O3 — CID 87380038

IUPAC3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
SMILESO=c1c(-c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)c(O)c2ncccc2n1CC(F)F
InChIInChI=1S/C21H17ClF5N3O3/c22-11-8-12(17(21(25,26)27)14(9-11)29-4-6-33-7-5-29)16-19(31)18-13(2-1-3-28-18)30(20(16)32)10-15(23)24/h1-3,8-9,15,31H,4-7,10H2
InChIKeyAQRXQXUFXUHPHZ-UHFFFAOYSA-N
MW489.83 g/mol
LogP4.54
Rot. Bonds4

About 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one

3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one (PubChem CID 87380038) has the molecular formula C21H17ClF5N3O3 and a molecular weight of 489.83 g/mol. Its IUPAC name is 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
PubChem CID87380038
Molecular FormulaC21H17ClF5N3O3
Molecular Weight489.83 g/mol
Exact Mass489.09
IUPAC Name3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
SMILESO=c1c(-c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)c(O)c2ncccc2n1CC(F)F
InChIInChI=1S/C21H17ClF5N3O3/c22-11-8-12(17(21(25,26)27)14(9-11)29-4-6-33-7-5-29)16-19(31)18-13(2-1-3-28-18)30(20(16)32)10-15(23)24/h1-3,8-9,15,31H,4-7,10H2
InChIKeyAQRXQXUFXUHPHZ-UHFFFAOYSA-N
XLogP4.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-5-(2,2-difluoroethyl)-8-hydroxypyrido[2,3-b]pyrazin-6-one
CID 87379890
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 87379934
7-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-5-(2,2-difluoroethyl)-8-hydroxypyrido[2,3-b]pyrazin-6-one
CID 88901299
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 88901328
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
CID 88901375
6-Chloro-2-[5-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 89600283
7-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-8-hydroxypyrido[2,3-b]pyrazin-6-one
CID 123240165
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2-fluoropropyl)-4-hydroxy-1,5-naphthyridin-2-one
CID 123391344
1-(2,2-Difluoroethyl)-3-[3-(4,5-dihydro-1,3-oxazol-3-ium-3-yl)-2-(trifluoromethyl)phenyl]-4-hydroxy-1,5-naphthyridin-2-one
CID 123484648
3-[5-Chloro-2-(1,1-difluoroethyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 162589640
1-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one
CID 170075759

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one?
The IUPAC name of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one (CID 87380038) is 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one?
The canonical SMILES for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one is O=c1c(-c2cc(Cl)cc(N3CCOCC3)c2C(F)(F)F)c(O)c2ncccc2n1CC(F)F.
What is the InChIKey of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one?
The InChIKey is AQRXQXUFXUHPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF5N3O3/c22-11-8-12(17(21(25,26)27)14(9-11)29-4-6-33-7-5-29)16-19(31)18-13(2-1-3-28-18)30(20(16)32)10-15(23)24/h1-3,8-9,15,31H,4-7,10H2.
What are the key properties of 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one?
3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one has a molecular weight of 489.83 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 87380038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).