tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid

C23H25F3N6O5 — CID 117074437

IUPACtert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCc1nc(-c2ccncc2)n[nH]1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O3.C2HF3O2/c1-21(2,3)30-20(29)25-17(14-7-5-4-6-8-14)19(28)23-13-16-24-18(27-26-16)15-9-11-22-12-10-15;3-2(4,5)1(6)7/h4-12,17H,13H2,1-3H3,(H,23,28)(H,25,29)(H,24,26,27);(H,6,7)/t17-;/m0./s1
InChIKeyLLVGOXZYOSGQRX-LMOVPXPDSA-N
MW522.48 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 117074437) has the molecular formula C23H25F3N6O5 and a molecular weight of 522.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID117074437
Molecular FormulaC23H25F3N6O5
Molecular Weight522.48 g/mol
Exact Mass522.18
IUPAC Nametert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)NCc1nc(-c2ccncc2)n[nH]1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O3.C2HF3O2/c1-21(2,3)30-20(29)25-17(14-7-5-4-6-8-14)19(28)23-13-16-24-18(27-26-16)15-9-11-22-12-10-15;3-2(4,5)1(6)7/h4-12,17H,13H2,1-3H3,(H,23,28)(H,25,29)(H,24,26,27);(H,6,7)/t17-;/m0./s1
InChIKeyLLVGOXZYOSGQRX-LMOVPXPDSA-N
XLogP3.38
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid (CID 117074437) is tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)NCc1nc(-c2ccncc2)n[nH]1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is LLVGOXZYOSGQRX-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24N6O3.C2HF3O2/c1-21(2,3)30-20(29)25-17(14-7-5-4-6-8-14)19(28)23-13-16-24-18(27-26-16)15-9-11-22-12-10-15;3-2(4,5)1(6)7/h4-12,17H,13H2,1-3H3,(H,23,28)(H,25,29)(H,24,26,27);(H,6,7)/t17-;/m0./s1.
What are the key properties of tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 522.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).