2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone

C23H24F3N3O3 — CID 92556316

IUPAC2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1
InChIInChI=1S/C23H24F3N3O3/c1-14-3-5-19(20(11-14)31-2)32-13-22(30)29-9-7-15(8-10-29)17-12-18-16(27-17)4-6-21(28-18)23(24,25)26/h3-6,11-12,15,27H,7-10,13H2,1-2H3
InChIKeyUAGSBIUHHXJJFZ-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.68
Rot. Bonds5

About 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone

2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 92556316) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID92556316
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(C)ccc1OCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1
InChIInChI=1S/C23H24F3N3O3/c1-14-3-5-19(20(11-14)31-2)32-13-22(30)29-9-7-15(8-10-29)17-12-18-16(27-17)4-6-21(28-18)23(24,25)26/h3-6,11-12,15,27H,7-10,13H2,1-2H3
InChIKeyUAGSBIUHHXJJFZ-UHFFFAOYSA-N
XLogP4.68
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 95850242
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
(3,4-dimethoxyphenyl)-[4-(5-methyl-1H-indol-2-yl)piperidin-1-yl]methanone
CID 113088040
2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110236382
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124588581
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92597415
(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92599410
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
2-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575488
3-(3-ethoxy-1,2-oxazol-5-yl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
CID 110236426
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 81197403
1-[4-(5-methyl-1H-indol-2-yl)piperidin-1-yl]-2-phenylethanone
CID 113088043

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 92556316) is 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is COc1cc(C)ccc1OCC(=O)N1CCC(c2cc3nc(C(F)(F)F)ccc3[nH]2)CC1.
What is the InChIKey of 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is UAGSBIUHHXJJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-14-3-5-19(20(11-14)31-2)32-13-22(30)29-9-7-15(8-10-29)17-12-18-16(27-17)4-6-21(28-18)23(24,25)26/h3-6,11-12,15,27H,7-10,13H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 447.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenoxy)-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).