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

C20H26F6N6O4 — CID 87219698

IUPACtert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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(C(F)(F)F)CC1=O
InChIInChI=1S/C20H26F6N6O4/c1-18(2,3)36-17(35)27-12(9-31-8-11(6-14(31)33)19(21,22)23)7-15(34)30-4-5-32-13(10-30)28-29-16(32)20(24,25)26/h11-12H,4-10H2,1-3H3,(H,27,35)
InChIKeyIXBSJGKXGLAANU-UHFFFAOYSA-N
MW528.45 g/mol
LogP2.33
Rot. Bonds5

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

tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 87219698) has the molecular formula C20H26F6N6O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID87219698
Molecular FormulaC20H26F6N6O4
Molecular Weight528.45 g/mol
Exact Mass528.19
IUPAC Nametert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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(C(F)(F)F)CC1=O
InChIInChI=1S/C20H26F6N6O4/c1-18(2,3)36-17(35)27-12(9-31-8-11(6-14(31)33)19(21,22)23)7-15(34)30-4-5-32-13(10-30)28-29-16(32)20(24,25)26/h11-12H,4-10H2,1-3H3,(H,27,35)
InChIKeyIXBSJGKXGLAANU-UHFFFAOYSA-N
XLogP2.33
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 87219698) is tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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(C(F)(F)F)CC1=O.
What is the InChIKey of tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is IXBSJGKXGLAANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N6O4/c1-18(2,3)36-17(35)27-12(9-31-8-11(6-14(31)33)19(21,22)23)7-15(34)30-4-5-32-13(10-30)28-29-16(32)20(24,25)26/h11-12H,4-10H2,1-3H3,(H,27,35).
What are the key properties of tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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 528.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-1-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]-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 87219698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).