4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

C23H18F6N2O3 — CID 167589958

IUPAC4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
SMILESCc1ccc(OCc2ccc(C3CC(=O)NC4=NCC=C43)cc2OC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C23H18F6N2O3/c1-12-2-5-18(17(8-12)22(24,25)26)33-11-14-4-3-13(9-19(14)34-23(27,28)29)16-10-20(32)31-21-15(16)6-7-30-21/h2-6,8-9,16H,7,10-11H2,1H3,(H,30,31,32)
InChIKeyIHNQCQZBOXTGSQ-UHFFFAOYSA-N
MW484.40 g/mol
LogP5.43
Rot. Bonds5

About 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (PubChem CID 167589958) has the molecular formula C23H18F6N2O3 and a molecular weight of 484.40 g/mol. Its IUPAC name is 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
PubChem CID167589958
Molecular FormulaC23H18F6N2O3
Molecular Weight484.40 g/mol
Exact Mass484.12
IUPAC Name4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
SMILESCc1ccc(OCc2ccc(C3CC(=O)NC4=NCC=C43)cc2OC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C23H18F6N2O3/c1-12-2-5-18(17(8-12)22(24,25)26)33-11-14-4-3-13(9-19(14)34-23(27,28)29)16-10-20(32)31-21-15(16)6-7-30-21/h2-6,8-9,16H,7,10-11H2,1H3,(H,30,31,32)
InChIKeyIHNQCQZBOXTGSQ-UHFFFAOYSA-N
XLogP5.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one with MolForge

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Related Compounds

4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167649931
4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
CID 167666125
2-[4-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]acetonitrile
CID 167638180
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167614904
4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216580
4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167622210
4-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167638602
4-[4-[[2,4-bis(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216649
4-[3-methoxy-4-[[4-propan-2-yl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 155466414
4-[3-methoxy-4-[[4-methoxy-2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216618
7-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-b]pyridin-5-one
CID 155466560
4-[4-[[4-acetyl-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The IUPAC name of 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (CID 167589958) is 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The canonical SMILES for 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is Cc1ccc(OCc2ccc(C3CC(=O)NC4=NCC=C43)cc2OC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The InChIKey is IHNQCQZBOXTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3/c1-12-2-5-18(17(8-12)22(24,25)26)33-11-14-4-3-13(9-19(14)34-23(27,28)29)16-10-20(32)31-21-15(16)6-7-30-21/h2-6,8-9,16H,7,10-11H2,1H3,(H,30,31,32).
What are the key properties of 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one has a molecular weight of 484.40 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 167589958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).