tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate

C25H23F3N6O3S — CID 24996166

IUPACtert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CSc2ncccc2-c2nnc(Nc3ccc(C(F)(F)F)cc3)o2)ccn1
InChIInChI=1S/C25H23F3N6O3S/c1-24(2,3)37-23(35)32-19-13-15(10-12-29-19)14-38-21-18(5-4-11-30-21)20-33-34-22(36-20)31-17-8-6-16(7-9-17)25(26,27)28/h4-13H,14H2,1-3H3,(H,31,34)(H,29,32,35)
InChIKeyOUTMTKIBEMILFA-UHFFFAOYSA-N
MW544.56 g/mol
LogP6.93
Rot. Bonds7

About tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate (PubChem CID 24996166) has the molecular formula C25H23F3N6O3S and a molecular weight of 544.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
PubChem CID24996166
Molecular FormulaC25H23F3N6O3S
Molecular Weight544.56 g/mol
Exact Mass544.15
IUPAC Nametert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CSc2ncccc2-c2nnc(Nc3ccc(C(F)(F)F)cc3)o2)ccn1
InChIInChI=1S/C25H23F3N6O3S/c1-24(2,3)37-23(35)32-19-13-15(10-12-29-19)14-38-21-18(5-4-11-30-21)20-33-34-22(36-20)31-17-8-6-16(7-9-17)25(26,27)28/h4-13H,14H2,1-3H3,(H,31,34)(H,29,32,35)
InChIKeyOUTMTKIBEMILFA-UHFFFAOYSA-N
XLogP6.93
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate (CID 24996166) is tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CSc2ncccc2-c2nnc(Nc3ccc(C(F)(F)F)cc3)o2)ccn1.
What is the InChIKey of tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
The InChIKey is OUTMTKIBEMILFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3S/c1-24(2,3)37-23(35)32-19-13-15(10-12-29-19)14-38-21-18(5-4-11-30-21)20-33-34-22(36-20)31-17-8-6-16(7-9-17)25(26,27)28/h4-13H,14H2,1-3H3,(H,31,34)(H,29,32,35).
What are the key properties of tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate has a molecular weight of 544.56 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 24996166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).