methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate

C25H28F4N2O3 — CID 118109656

IUPACmethyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C25H28F4N2O3/c1-33-23(32)18-3-5-20(21(26)13-18)22-6-4-19(14-30-22)34-15-17-7-11-31(12-8-17)16-24(9-2-10-24)25(27,28)29/h3-6,13-14,17H,2,7-12,15-16H2,1H3
InChIKeyCPUIKPXUZPMKMS-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.50
Rot. Bonds7

About methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate

methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate (PubChem CID 118109656) has the molecular formula C25H28F4N2O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
PubChem CID118109656
Molecular FormulaC25H28F4N2O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Namemethyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C25H28F4N2O3/c1-33-23(32)18-3-5-20(21(26)13-18)22-6-4-19(14-30-22)34-15-17-7-11-31(12-8-17)16-24(9-2-10-24)25(27,28)29/h3-6,13-14,17H,2,7-12,15-16H2,1H3
InChIKeyCPUIKPXUZPMKMS-UHFFFAOYSA-N
XLogP5.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.50
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-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate (CID 118109656) is methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
The InChIKey is CPUIKPXUZPMKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O3/c1-33-23(32)18-3-5-20(21(26)13-18)22-6-4-19(14-30-22)34-15-17-7-11-31(12-8-17)16-24(9-2-10-24)25(27,28)29/h3-6,13-14,17H,2,7-12,15-16H2,1H3.
What are the key properties of methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate?
methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate has a molecular weight of 480.50 g/mol, XLogP of 5.50, 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-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoate is sourced from PubChem (CID 118109656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).