1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C25H25FN2O2 — CID 95809900

IUPAC1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3cccc(-c4ccccc4F)n3)C2)cc1
InChIInChI=1S/C25H25FN2O2/c1-30-20-13-11-18(12-14-20)16-25(29)28-15-5-6-19(17-28)23-9-4-10-24(27-23)21-7-2-3-8-22(21)26/h2-4,7-14,19H,5-6,15-17H2,1H3/t19-/m0/s1
InChIKeyHKSAVCITBQEGLJ-IBGZPJMESA-N
MW404.49 g/mol
LogP4.84
Rot. Bonds5

About 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 95809900) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID95809900
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3cccc(-c4ccccc4F)n3)C2)cc1
InChIInChI=1S/C25H25FN2O2/c1-30-20-13-11-18(12-14-20)16-25(29)28-15-5-6-19(17-28)23-9-4-10-24(27-23)21-7-2-3-8-22(21)26/h2-4,7-14,19H,5-6,15-17H2,1H3/t19-/m0/s1
InChIKeyHKSAVCITBQEGLJ-IBGZPJMESA-N
XLogP4.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249679
1-[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809899
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337
1-[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809333
2-[3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-1-piperidin-1-ylethanone
CID 110249315
2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
2-(4-fluorophenyl)-1-[3-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110249683
1-[(3R)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 95809810
2-(dimethylamino)-1-[(3R)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810457
1-[3-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 110249442
1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95809691

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 95809900) is 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3cccc(-c4ccccc4F)n3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is HKSAVCITBQEGLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-30-20-13-11-18(12-14-20)16-25(29)28-15-5-6-19(17-28)23-9-4-10-24(27-23)21-7-2-3-8-22(21)26/h2-4,7-14,19H,5-6,15-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 404.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 95809900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).