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

C23H23F3N4O3 — CID 146842182

IUPACtert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)CC1
InChIInChI=1S/C23H23F3N4O3/c1-21(2,3)33-20(31)28-22(12-13-22)19-30-29-18(32-19)16-6-4-5-7-17(16)27-15-10-8-14(9-11-15)23(24,25)26/h4-11,27H,12-13H2,1-3H3,(H,28,31)
InChIKeySGJBMSVNINRXDI-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.01
Rot. Bonds5

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

tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate (PubChem CID 146842182) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate
PubChem CID146842182
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Nametert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)CC1
InChIInChI=1S/C23H23F3N4O3/c1-21(2,3)33-20(31)28-22(12-13-22)19-30-29-18(32-19)16-6-4-5-7-17(16)27-15-10-8-14(9-11-15)23(24,25)26/h4-11,27H,12-13H2,1-3H3,(H,28,31)
InChIKeySGJBMSVNINRXDI-UHFFFAOYSA-N
XLogP6.01
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate (CID 146842182) is tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate?
The InChIKey is SGJBMSVNINRXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-21(2,3)33-20(31)28-22(12-13-22)19-30-29-18(32-19)16-6-4-5-7-17(16)27-15-10-8-14(9-11-15)23(24,25)26/h4-11,27H,12-13H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate?
tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate has a molecular weight of 460.46 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate is sourced from PubChem (CID 146842182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).