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

C21H25F6N5O3 — CID 87798300

IUPACtert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2CN(C(F)(F)F)N=C2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H25F6N5O3/c1-20(2,3)35-19(34)28-13(6-12-7-15(23)16(24)9-14(12)22)8-18(33)30-4-5-31-11-32(21(25,26)27)29-17(31)10-30/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,28,34)/t13-/m1/s1
InChIKeyUABDXWMRQAJIAC-CYBMUJFWSA-N
MW509.45 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[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-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 87798300) has the molecular formula C21H25F6N5O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[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-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID87798300
Molecular FormulaC21H25F6N5O3
Molecular Weight509.45 g/mol
Exact Mass509.19
IUPAC Nametert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2CN(C(F)(F)F)N=C2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H25F6N5O3/c1-20(2,3)35-19(34)28-13(6-12-7-15(23)16(24)9-14(12)22)8-18(33)30-4-5-31-11-32(21(25,26)27)29-17(31)10-30/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,28,34)/t13-/m1/s1
InChIKeyUABDXWMRQAJIAC-CYBMUJFWSA-N
XLogP3.18
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[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-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 87798300) is tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[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-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[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-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2CN(C(F)(F)F)N=C2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is UABDXWMRQAJIAC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25F6N5O3/c1-20(2,3)35-19(34)28-13(6-12-7-15(23)16(24)9-14(12)22)8-18(33)30-4-5-31-11-32(21(25,26)27)29-17(31)10-30/h7,9,13H,4-6,8,10-11H2,1-3H3,(H,28,34)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[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-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 509.45 g/mol, XLogP of 3.18, 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-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 87798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).