1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone

C22H22FNO2 — CID 144766294

IUPAC1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(F)cc2)oc2cc(C)c([C@@H]3CCCNC3)cc12
InChIInChI=1S/C22H22FNO2/c1-13-10-20-19(11-18(13)16-4-3-9-24-12-16)21(14(2)25)22(26-20)15-5-7-17(23)8-6-15/h5-8,10-11,16,24H,3-4,9,12H2,1-2H3/t16-/m1/s1
InChIKeyQLBQWTSYTSAXMN-MRXNPFEDSA-N
MW351.42 g/mol
LogP5.22
Rot. Bonds3

About 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone

1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone (PubChem CID 144766294) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone
PubChem CID144766294
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(F)cc2)oc2cc(C)c([C@@H]3CCCNC3)cc12
InChIInChI=1S/C22H22FNO2/c1-13-10-20-19(11-18(13)16-4-3-9-24-12-16)21(14(2)25)22(26-20)15-5-7-17(23)8-6-15/h5-8,10-11,16,24H,3-4,9,12H2,1-2H3/t16-/m1/s1
InChIKeyQLBQWTSYTSAXMN-MRXNPFEDSA-N
XLogP5.22
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)-3-(methylaminomethyl)-5-piperidin-3-yl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 123227446
5-acetyl-2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide
CID 70800629
5-cyclopropyl-2-(4-fluorophenyl)-6-nitro-1-benzofuran-3-carboxylic acid
CID 141091885
methyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 71742621
6-fluoro-3-piperidin-3-yl-1H-indole
CID 54857103
acetylene;ethane;2-(4-fluorophenyl)-N,6-dimethyl-1-benzofuran-3-carboxamide;piperidine
CID 144766397
ethyl 2-(4-fluorophenyl)-5-hydroxy-9-methylsulfonyl-5,6,7,8-tetrahydrofuro[3,2-h][1]benzazepine-3-carboxylate
CID 70800616
ethyl 5-cyclopropyl-2-(4-fluorophenyl)-6-(methylsulfonylmethylsulfonylamino)-1-benzofuran-3-carboxylate
CID 122573415
1-(4-piperidin-3-ylphenyl)ethanone
CID 83404173
3-(2,4-dimethylphenyl)piperidine
CID 10535662
(3S)-3-(2,5-dimethylphenyl)piperidine
CID 92981749
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-benzofuran-3-carboxamide
CID 121348642

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone (CID 144766294) is 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone is CC(=O)c1c(-c2ccc(F)cc2)oc2cc(C)c([C@@H]3CCCNC3)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone?
The InChIKey is QLBQWTSYTSAXMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-13-10-20-19(11-18(13)16-4-3-9-24-12-16)21(14(2)25)22(26-20)15-5-7-17(23)8-6-15/h5-8,10-11,16,24H,3-4,9,12H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone?
1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone has a molecular weight of 351.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-6-methyl-5-[(3S)-piperidin-3-yl]-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 144766294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).