methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate

C24H28F4N2O3 — CID 118109669

IUPACmethyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)c(F)c1
InChIInChI=1S/C24H28F4N2O3/c1-23(2,24(26,27)28)15-30-10-8-16(9-11-30)14-33-18-5-7-21(29-13-18)19-6-4-17(12-20(19)25)22(31)32-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyAMTYPUAAFZSQEP-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.35
Rot. Bonds7

About methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate

methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate (PubChem CID 118109669) has the molecular formula C24H28F4N2O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
PubChem CID118109669
Molecular FormulaC24H28F4N2O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Namemethyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)c(F)c1
InChIInChI=1S/C24H28F4N2O3/c1-23(2,24(26,27)28)15-30-10-8-16(9-11-30)14-33-18-5-7-21(29-13-18)19-6-4-17(12-20(19)25)22(31)32-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyAMTYPUAAFZSQEP-UHFFFAOYSA-N
XLogP5.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate (CID 118109669) is methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccc(OCC3CCN(CC(C)(C)C(F)(F)F)CC3)cn2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
The InChIKey is AMTYPUAAFZSQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O3/c1-23(2,24(26,27)28)15-30-10-8-16(9-11-30)14-33-18-5-7-21(29-13-18)19-6-4-17(12-20(19)25)22(31)32-3/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate has a molecular weight of 468.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoate is sourced from PubChem (CID 118109669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).