2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone

C27H29FN2O3 — CID 110091968

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3cc(-c4ccc(F)cc4)cc(C)n3)CC2)cc1OC
InChIInChI=1S/C27H29FN2O3/c1-18-14-22(20-5-7-23(28)8-6-20)17-24(29-18)21-10-12-30(13-11-21)27(31)16-19-4-9-25(32-2)26(15-19)33-3/h4-9,14-15,17,21H,10-13,16H2,1-3H3
InChIKeyQSLUTIHLVYJZQH-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.16
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 110091968) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
PubChem CID110091968
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3cc(-c4ccc(F)cc4)cc(C)n3)CC2)cc1OC
InChIInChI=1S/C27H29FN2O3/c1-18-14-22(20-5-7-23(28)8-6-20)17-24(29-18)21-10-12-30(13-11-21)27(31)16-19-4-9-25(32-2)26(15-19)33-3/h4-9,14-15,17,21H,10-13,16H2,1-3H3
InChIKeyQSLUTIHLVYJZQH-UHFFFAOYSA-N
XLogP5.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-3-methylbutan-1-one
CID 110091965
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
1-[4-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 92618153
2-(3,4-dimethoxyphenyl)-1-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 110639019
4-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379727
2-(3,4-dimethoxyphenyl)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110289792
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone (CID 110091968) is 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC(c3cc(-c4ccc(F)cc4)cc(C)n3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is QSLUTIHLVYJZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-18-14-22(20-5-7-23(28)8-6-20)17-24(29-18)21-10-12-30(13-11-21)27(31)16-19-4-9-25(32-2)26(15-19)33-3/h4-9,14-15,17,21H,10-13,16H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 448.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110091968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).