propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C21H21F3N4O3 — CID 166681009

IUPACpropan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)OC(=O)NCCc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C21H21F3N4O3/c1-13(2)30-20(29)25-12-11-18-27-28-19(31-18)16-5-3-4-6-17(16)26-15-9-7-14(8-10-15)21(22,23)24/h3-10,13,26H,11-12H2,1-2H3,(H,25,29)
InChIKeyHRNLYPBAYCDKON-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.18
Rot. Bonds7

About propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 166681009) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID166681009
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Namepropan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)OC(=O)NCCc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C21H21F3N4O3/c1-13(2)30-20(29)25-12-11-18-27-28-19(31-18)16-5-3-4-6-17(16)26-15-9-7-14(8-10-15)21(22,23)24/h3-10,13,26H,11-12H2,1-2H3,(H,25,29)
InChIKeyHRNLYPBAYCDKON-UHFFFAOYSA-N
XLogP5.18
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 166681009) is propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)OC(=O)NCCc1nnc(-c2ccccc2Nc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is HRNLYPBAYCDKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-13(2)30-20(29)25-12-11-18-27-28-19(31-18)16-5-3-4-6-17(16)26-15-9-7-14(8-10-15)21(22,23)24/h3-10,13,26H,11-12H2,1-2H3,(H,25,29).
What are the key properties of propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 434.42 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 166681009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).