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

C23H27F6N5O3 — CID 24777437

IUPACtert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESC[C@@H]1CN(C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)[C@@H](C)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C23H27F6N5O3/c1-11-10-33(12(2)19-31-32-20(34(11)19)23(27,28)29)18(35)8-14(30-21(36)37-22(3,4)5)6-13-7-16(25)17(26)9-15(13)24/h7,9,11-12,14H,6,8,10H2,1-5H3,(H,30,36)/t11-,12+,14-/m1/s1
InChIKeyNLLXUHUNEXFMRD-MBNYWOFBSA-N
MW535.49 g/mol
LogP4.70
Rot. Bonds5

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

tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 24777437) has the molecular formula C23H27F6N5O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID24777437
Molecular FormulaC23H27F6N5O3
Molecular Weight535.49 g/mol
Exact Mass535.20
IUPAC Nametert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESC[C@@H]1CN(C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)[C@@H](C)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C23H27F6N5O3/c1-11-10-33(12(2)19-31-32-20(34(11)19)23(27,28)29)18(35)8-14(30-21(36)37-22(3,4)5)6-13-7-16(25)17(26)9-15(13)24/h7,9,11-12,14H,6,8,10H2,1-5H3,(H,30,36)/t11-,12+,14-/m1/s1
InChIKeyNLLXUHUNEXFMRD-MBNYWOFBSA-N
XLogP4.70
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 24777437) is tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is C[C@@H]1CN(C(=O)C[C@@H](Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)[C@@H](C)c2nnc(C(F)(F)F)n21.
What is the InChIKey of tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is NLLXUHUNEXFMRD-MBNYWOFBSA-N. The full InChI is InChI=1S/C23H27F6N5O3/c1-11-10-33(12(2)19-31-32-20(34(11)19)23(27,28)29)18(35)8-14(30-21(36)37-22(3,4)5)6-13-7-16(25)17(26)9-15(13)24/h7,9,11-12,14H,6,8,10H2,1-5H3,(H,30,36)/t11-,12+,14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 535.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(5R,8S)-5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 24777437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).