[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate

C26H34FNO4 — CID 11080742

IUPAC[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
SMILESCCCC(=O)O[C@H](c1cccc(OC)c1OC)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FNO4/c1-4-6-24(29)32-25(22-7-5-8-23(30-2)26(22)31-3)20-14-17-28(18-15-20)16-13-19-9-11-21(27)12-10-19/h5,7-12,20,25H,4,6,13-18H2,1-3H3/t25-/m0/s1
InChIKeyMXNKZASHUGFPAW-VWLOTQADSA-N
MW443.56 g/mol
LogP5.18
Rot. Bonds10

About [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate

[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate (PubChem CID 11080742) has the molecular formula C26H34FNO4 and a molecular weight of 443.56 g/mol. Its IUPAC name is [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate.

Molecular Properties

Compound Name[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
PubChem CID11080742
Molecular FormulaC26H34FNO4
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate
SMILESCCCC(=O)O[C@H](c1cccc(OC)c1OC)C1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FNO4/c1-4-6-24(29)32-25(22-7-5-8-23(30-2)26(22)31-3)20-14-17-28(18-15-20)16-13-19-9-11-21(27)12-10-19/h5,7-12,20,25H,4,6,13-18H2,1-3H3/t25-/m0/s1
InChIKeyMXNKZASHUGFPAW-VWLOTQADSA-N
XLogP5.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 25242563
2-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-hydroxymethyl]-6-methoxybenzaldehyde
CID 59915472
1-[4-[(2,3-dimethoxyphenyl)-hydroxymethyl]piperidin-1-yl]-2-(4-fluorophenyl)(111C)ethanone
CID 11760841
[(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]-2H-pyridin-4-yl]methyl] octanoate
CID 70255980
[3-(2-(18F)fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanone
CID 42629841
(2,3-dimethoxyphenyl)-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methanol
CID 18786048
1-(2-methoxyphenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]butan-2-one
CID 12741873
[3-(2-fluoroethoxy)-2-methoxyphenyl]-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanol
CID 44582677
1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)sulfanylpiperidine;hydrochloride
CID 141037033
2-[1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]ethyl]-6-hydroxybenzaldehyde
CID 59915467
[3-[1-[2-(4-fluorophenyl)ethyl]piperidine-4-carbonyl]-2-methoxyphenoxy] hydrogen sulfite
CID 21305587
(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11534868

Frequently Asked Questions

What is the IUPAC name of [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate?
The IUPAC name of [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate (CID 11080742) is [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate.
What is the SMILES notation for [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate?
The canonical SMILES for [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate is CCCC(=O)O[C@H](c1cccc(OC)c1OC)C1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate?
The InChIKey is MXNKZASHUGFPAW-VWLOTQADSA-N. The full InChI is InChI=1S/C26H34FNO4/c1-4-6-24(29)32-25(22-7-5-8-23(30-2)26(22)31-3)20-14-17-28(18-15-20)16-13-19-9-11-21(27)12-10-19/h5,7-12,20,25H,4,6,13-18H2,1-3H3/t25-/m0/s1.
What are the key properties of [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate?
[(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate has a molecular weight of 443.56 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl] butanoate is sourced from PubChem (CID 11080742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).