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

C26H27FN2O2 — CID 95809691

IUPAC1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H](c3cccc(-c4cccc(F)c4)n3)C2)cc1
InChIInChI=1S/C26H27FN2O2/c1-31-23-13-10-19(11-14-23)12-15-26(30)29-16-4-6-21(18-29)25-9-3-8-24(28-25)20-5-2-7-22(27)17-20/h2-3,5,7-11,13-14,17,21H,4,6,12,15-16,18H2,1H3/t21-/m0/s1
InChIKeyXQMYNFIMWIOUOR-NRFANRHFSA-N
MW418.51 g/mol
LogP5.24
Rot. Bonds6

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

1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 95809691) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID95809691
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC[C@H](c3cccc(-c4cccc(F)c4)n3)C2)cc1
InChIInChI=1S/C26H27FN2O2/c1-31-23-13-10-19(11-14-23)12-15-26(30)29-16-4-6-21(18-29)25-9-3-8-24(28-25)20-5-2-7-22(27)17-20/h2-3,5,7-11,13-14,17,21H,4,6,12,15-16,18H2,1H3/t21-/m0/s1
InChIKeyXQMYNFIMWIOUOR-NRFANRHFSA-N
XLogP5.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95809371
1-[3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255007
4-[6-[(3R)-1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl]-2-pyridinyl]benzamide
CID 95809696
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-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95809769
1-[(3R)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95810071
1-[3-[3-(4-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255005
2-(4-fluorophenoxy)-1-[3-[6-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255416
3-(4-fluorophenyl)-1-[(3S)-3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95819418
1-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809337
3-(4-methoxyphenyl)-1-[3-(5-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 110263839

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 95809691) is 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC[C@H](c3cccc(-c4cccc(F)c4)n3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is XQMYNFIMWIOUOR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-31-23-13-10-19(11-14-23)12-15-26(30)29-16-4-6-21(18-29)25-9-3-8-24(28-25)20-5-2-7-22(27)17-20/h2-3,5,7-11,13-14,17,21H,4,6,12,15-16,18H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 418.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(3-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95809691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).