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

C22H22F3N3O2 — CID 110236382

IUPAC2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1
InChIInChI=1S/C22H22F3N3O2/c1-30-16-6-2-4-14(10-16)11-21(29)28-9-3-5-15(13-28)18-12-19-17(26-18)7-8-20(27-19)22(23,24)25/h2,4,6-8,10,12,15,26H,3,5,9,11,13H2,1H3
InChIKeyDZRDLFYHTYMHAK-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.54
Rot. Bonds4

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

2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 110236382) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID110236382
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1
InChIInChI=1S/C22H22F3N3O2/c1-30-16-6-2-4-14(10-16)11-21(29)28-9-3-5-15(13-28)18-12-19-17(26-18)7-8-20(27-19)22(23,24)25/h2,4,6-8,10,12,15,26H,3,5,9,11,13H2,1H3
InChIKeyDZRDLFYHTYMHAK-UHFFFAOYSA-N
XLogP4.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92599410
[4-(methoxymethyl)phenyl]-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92611482
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
[4-(ethoxymethyl)phenyl]-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 110236430
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 92571014
2-[2-oxo-2-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethyl]-3H-isoindol-1-one
CID 110236422
2-methoxy-1-[4-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 95850242
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
(6-methyl-1H-indol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92560376
2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
CID 92597487
1-[3-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113088771
(5-ethyl-3-methyl-1,2-oxazol-4-yl)-[(3R)-3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]methanone
CID 92588234

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 110236382) is 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCCC(c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is DZRDLFYHTYMHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-30-16-6-2-4-14(10-16)11-21(29)28-9-3-5-15(13-28)18-12-19-17(26-18)7-8-20(27-19)22(23,24)25/h2,4,6-8,10,12,15,26H,3,5,9,11,13H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 417.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[3-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110236382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).