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

C24H27F6N5O3 — CID 24778190

IUPACtert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESC=CC[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27F6N5O3/c1-5-6-18-20-32-33-21(24(28,29)30)35(20)8-7-34(18)19(36)11-14(31-22(37)38-23(2,3)4)9-13-10-16(26)17(27)12-15(13)25/h5,10,12,14,18H,1,6-9,11H2,2-4H3,(H,31,37)/t14-,18-/m1/s1
InChIKeyMZDPJENLBVQPHZ-RDTXWAMCSA-N
MW547.50 g/mol
LogP4.70
Rot. Bonds7

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

tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 24778190) has the molecular formula C24H27F6N5O3 and a molecular weight of 547.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID24778190
Molecular FormulaC24H27F6N5O3
Molecular Weight547.50 g/mol
Exact Mass547.20
IUPAC Nametert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESC=CC[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27F6N5O3/c1-5-6-18-20-32-33-21(24(28,29)30)35(20)8-7-34(18)19(36)11-14(31-22(37)38-23(2,3)4)9-13-10-16(26)17(27)12-15(13)25/h5,10,12,14,18H,1,6-9,11H2,2-4H3,(H,31,37)/t14-,18-/m1/s1
InChIKeyMZDPJENLBVQPHZ-RDTXWAMCSA-N
XLogP4.70
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 24778190) is tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is C=CC[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is MZDPJENLBVQPHZ-RDTXWAMCSA-N. The full InChI is InChI=1S/C24H27F6N5O3/c1-5-6-18-20-32-33-21(24(28,29)30)35(20)8-7-34(18)19(36)11-14(31-22(37)38-23(2,3)4)9-13-10-16(26)17(27)12-15(13)25/h5,10,12,14,18H,1,6-9,11H2,2-4H3,(H,31,37)/t14-,18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 547.50 g/mol, XLogP of 4.70, 7 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-oxo-4-[(8R)-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 24778190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).