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

C24H27F4N3O3 — CID 90017601

IUPACmethyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C24H27F4N3O3/c1-33-22(32)17-3-4-18(19(25)11-17)20-12-30-21(13-29-20)34-14-16-5-9-31(10-6-16)15-23(7-2-8-23)24(26,27)28/h3-4,11-13,16H,2,5-10,14-15H2,1H3
InChIKeyOISNPEZZGVBZSR-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.89
Rot. Bonds7

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

methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate (PubChem CID 90017601) has the molecular formula C24H27F4N3O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
PubChem CID90017601
Molecular FormulaC24H27F4N3O3
Molecular Weight481.49 g/mol
Exact Mass481.20
IUPAC Namemethyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
InChIInChI=1S/C24H27F4N3O3/c1-33-22(32)17-3-4-18(19(25)11-17)20-12-30-21(13-29-20)34-14-16-5-9-31(10-6-16)15-23(7-2-8-23)24(26,27)28/h3-4,11-13,16H,2,5-10,14-15H2,1H3
InChIKeyOISNPEZZGVBZSR-UHFFFAOYSA-N
XLogP4.89
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate (CID 90017601) is methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate is COC(=O)c1ccc(-c2cnc(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]pyrazin-2-yl]benzoate?
The InChIKey is OISNPEZZGVBZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O3/c1-33-22(32)17-3-4-18(19(25)11-17)20-12-30-21(13-29-20)34-14-16-5-9-31(10-6-16)15-23(7-2-8-23)24(26,27)28/h3-4,11-13,16H,2,5-10,14-15H2,1H3.
What are the key properties of methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
methyl 3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate has a molecular weight of 481.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]pyrazin-2-yl]benzoate is sourced from PubChem (CID 90017601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).