tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C20H27F5N6O4 — CID 66969675

IUPACtert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C20H27F5N6O4/c1-18(2,3)35-17(34)26-12(9-30-11-19(21,22)5-4-14(30)32)8-15(33)29-6-7-31-13(10-29)27-28-16(31)20(23,24)25/h12H,4-11H2,1-3H3,(H,26,34)
InChIKeyRJKAYWCSUHYHSC-UHFFFAOYSA-N
MW510.46 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 66969675) has the molecular formula C20H27F5N6O4 and a molecular weight of 510.46 g/mol. Its IUPAC name is tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID66969675
Molecular FormulaC20H27F5N6O4
Molecular Weight510.46 g/mol
Exact Mass510.20
IUPAC Nametert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C20H27F5N6O4/c1-18(2,3)35-17(34)26-12(9-30-11-19(21,22)5-4-14(30)32)8-15(33)29-6-7-31-13(10-29)27-28-16(31)20(23,24)25/h12H,4-11H2,1-3H3,(H,26,34)
InChIKeyRJKAYWCSUHYHSC-UHFFFAOYSA-N
XLogP2.18
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 66969675) is tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is RJKAYWCSUHYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5N6O4/c1-18(2,3)35-17(34)26-12(9-30-11-19(21,22)5-4-14(30)32)8-15(33)29-6-7-31-13(10-29)27-28-16(31)20(23,24)25/h12H,4-11H2,1-3H3,(H,26,34).
What are the key properties of tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 510.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 66969675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).