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

C24H28F3N3O3 — CID 90017415

IUPACmethyl 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)cc1
InChIInChI=1S/C24H28F3N3O3/c1-32-22(31)19-5-3-18(4-6-19)20-13-29-21(14-28-20)33-15-17-7-11-30(12-8-17)16-23(9-2-10-23)24(25,26)27/h3-6,13-14,17H,2,7-12,15-16H2,1H3
InChIKeyHFDRWONKORDGHQ-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.75
Rot. Bonds7

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

methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate (PubChem CID 90017415) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate
PubChem CID90017415
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Namemethyl 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)cc1
InChIInChI=1S/C24H28F3N3O3/c1-32-22(31)19-5-3-18(4-6-19)20-13-29-21(14-28-20)33-15-17-7-11-30(12-8-17)16-23(9-2-10-23)24(25,26)27/h3-6,13-14,17H,2,7-12,15-16H2,1H3
InChIKeyHFDRWONKORDGHQ-UHFFFAOYSA-N
XLogP4.75
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate (CID 90017415) is methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 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)cc1.
What is the InChIKey of methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
The InChIKey is HFDRWONKORDGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-32-22(31)19-5-3-18(4-6-19)20-13-29-21(14-28-20)33-15-17-7-11-30(12-8-17)16-23(9-2-10-23)24(25,26)27/h3-6,13-14,17H,2,7-12,15-16H2,1H3.
What are the key properties of methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate?
methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate has a molecular weight of 463.50 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoate is sourced from PubChem (CID 90017415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).