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

C25H29F4N3O3 — CID 90018076

IUPACethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChIInChI=1S/C25H29F4N3O3/c1-2-34-23(33)19-5-4-18(12-20(19)26)21-13-31-22(14-30-21)35-15-17-6-10-32(11-7-17)16-24(8-3-9-24)25(27,28)29/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3
InChIKeyHILNZALMGGAFTL-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.28
Rot. Bonds8

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

ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate (PubChem CID 90018076) has the molecular formula C25H29F4N3O3 and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
PubChem CID90018076
Molecular FormulaC25H29F4N3O3
Molecular Weight495.52 g/mol
Exact Mass495.21
IUPAC Nameethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F
InChIInChI=1S/C25H29F4N3O3/c1-2-34-23(33)19-5-4-18(12-20(19)26)21-13-31-22(14-30-21)35-15-17-6-10-32(11-7-17)16-24(8-3-9-24)25(27,28)29/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3
InChIKeyHILNZALMGGAFTL-UHFFFAOYSA-N
XLogP5.28
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate (CID 90018076) is ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate is CCOC(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The InChIKey is HILNZALMGGAFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O3/c1-2-34-23(33)19-5-4-18(12-20(19)26)21-13-31-22(14-30-21)35-15-17-6-10-32(11-7-17)16-24(8-3-9-24)25(27,28)29/h4-5,12-14,17H,2-3,6-11,15-16H2,1H3.
What are the key properties of ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate has a molecular weight of 495.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate is sourced from PubChem (CID 90018076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).