[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone

C21H20F3N3O2 — CID 162749408

IUPAC[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-29-18-5-4-14(11-17(18)21(22,23)24)20(28)27-9-6-13(7-10-27)16-12-26-19-15(16)3-2-8-25-19/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,26)
InChIKeyVECFFPYTUKTMOB-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.61
Rot. Bonds3

About [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone

[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 162749408) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID162749408
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1C(F)(F)F
InChIInChI=1S/C21H20F3N3O2/c1-29-18-5-4-14(11-17(18)21(22,23)24)20(28)27-9-6-13(7-10-27)16-12-26-19-15(16)3-2-8-25-19/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,26)
InChIKeyVECFFPYTUKTMOB-UHFFFAOYSA-N
XLogP4.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749250
methyl N-[2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]carbamate
CID 162749416
(4-chloro-2-methoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 136579367
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 162748956
N-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 162749484
2-fluoro-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]benzonitrile
CID 162749208
N-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 51118955
1-benzofuran-5-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749353
(5-methoxypyrazin-2-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749473
3,4,5-trimethoxy-N-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethyl]benzamide
CID 55837077
[4-(methylsulfanylmethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 87010084
(3,4-dimethoxyphenyl)-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087390

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 162749408) is [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cc1C(F)(F)F.
What is the InChIKey of [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is VECFFPYTUKTMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-29-18-5-4-14(11-17(18)21(22,23)24)20(28)27-9-6-13(7-10-27)16-12-26-19-15(16)3-2-8-25-19/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,25,26).
What are the key properties of [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 403.40 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(trifluoromethyl)phenyl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 162749408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).