tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate

C23H27F3N4O3 — CID 135177450

IUPACtert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(C2N=CN(c3ccc(OC(F)(F)F)cc3)N2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O3/c1-15(28-21(31)33-22(2,3)4)13-16-5-7-17(8-6-16)20-27-14-30(29-20)18-9-11-19(12-10-18)32-23(24,25)26/h5-12,14-15,20,29H,13H2,1-4H3,(H,28,31)
InChIKeyQMGDKUSWJWYWSB-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate (PubChem CID 135177450) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate
PubChem CID135177450
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Nametert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(C2N=CN(c3ccc(OC(F)(F)F)cc3)N2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O3/c1-15(28-21(31)33-22(2,3)4)13-16-5-7-17(8-6-16)20-27-14-30(29-20)18-9-11-19(12-10-18)32-23(24,25)26/h5-12,14-15,20,29H,13H2,1-4H3,(H,28,31)
InChIKeyQMGDKUSWJWYWSB-UHFFFAOYSA-N
XLogP5.09
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-ethyl-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]urea
CID 174146271
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
tert-butyl N-[1-[4-(2-hydroperoxyethyl)phenyl]propan-2-yl]carbamate
CID 20674580
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
tert-butyl 2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoate
CID 20674576
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
N-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 144699390
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 53449531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate (CID 135177450) is tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate is CC(Cc1ccc(C2N=CN(c3ccc(OC(F)(F)F)cc3)N2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is QMGDKUSWJWYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-15(28-21(31)33-22(2,3)4)13-16-5-7-17(8-6-16)20-27-14-30(29-20)18-9-11-19(12-10-18)32-23(24,25)26/h5-12,14-15,20,29H,13H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 464.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-1,2,4-triazol-5-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 135177450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).