4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

C23H18F6N2O3 — CID 167614904

IUPAC4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H18F6N2O3/c1-33-19-8-13(17-10-20(32)31-21-16(17)4-5-30-21)2-3-18(19)34-11-12-6-14(22(24,25)26)9-15(7-12)23(27,28)29/h2-4,6-9,17H,5,10-11H2,1H3,(H,30,31,32)
InChIKeyLPHXKFVVZMLXPZ-UHFFFAOYSA-N
MW484.40 g/mol
LogP5.25
Rot. Bonds5

About 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (PubChem CID 167614904) has the molecular formula C23H18F6N2O3 and a molecular weight of 484.40 g/mol. Its IUPAC name is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
PubChem CID167614904
Molecular FormulaC23H18F6N2O3
Molecular Weight484.40 g/mol
Exact Mass484.12
IUPAC Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H18F6N2O3/c1-33-19-8-13(17-10-20(32)31-21-16(17)4-5-30-21)2-3-18(19)34-11-12-6-14(22(24,25)26)9-15(7-12)23(27,28)29/h2-4,6-9,17H,5,10-11H2,1H3,(H,30,31,32)
InChIKeyLPHXKFVVZMLXPZ-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[2-methoxy-4-(6-oxo-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-4-yl)phenoxy]methyl]-3-(trifluoromethyl)benzaldehyde
CID 167666125
4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167622210
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-[4-(1-benzothiophen-7-ylmethoxy)-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167638602
4-[4-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
CID 167589958
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-phenylmethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061843
7-[3-methoxy-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4,6,7-tetrahydrotriazolo[4,5-b]pyridin-5-one
CID 155466560
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-(4-ethylphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062059
4-[4-[[4-(2-hydroxy-2-methylpropyl)-2-(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216572

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (CID 167614904) is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.
What is the SMILES notation for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The canonical SMILES for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is COc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
The InChIKey is LPHXKFVVZMLXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3/c1-33-19-8-13(17-10-20(32)31-21-16(17)4-5-30-21)2-3-18(19)34-11-12-6-14(22(24,25)26)9-15(7-12)23(27,28)29/h2-4,6-9,17H,5,10-11H2,1H3,(H,30,31,32).
What are the key properties of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one has a molecular weight of 484.40 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 167614904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).