tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate

C30H27F6N5O4 — CID 44528578

About tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 44528578) has the molecular formula C30H27F6N5O4 and a molecular weight of 635.57 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate
• PubChem CID: 44528578
• Molecular Formula: C30H27F6N5O4
• Molecular Weight: 635.57 g/mol
• Exact Mass: 635.20
• IUPAC Name: tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3cccc(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)o2)cc1
• InChI: InChI=1S/C30H27F6N5O4/c1-28(2,3)45-27(43)38-15-17-7-9-23(10-8-17)39-26-41-40-25(44-26)20-6-4-5-19(13-20)24(42)37-16-18-11-21(29(31,32)33)14-22(12-18)30(34,35)36/h4-14H,15-16H2,1-3H3,(H,37,42)(H,38,43)(H,39,41)
• InChIKey: IURSFQQMFYZTJK-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate (CID 44528578) is tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3cccc(C(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)o2)cc1.

What is the InChIKey of tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate?

The InChIKey is IURSFQQMFYZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O4/c1-28(2,3)45-27(43)38-15-17-7-9-23(10-8-17)39-26-41-40-25(44-26)20-6-4-5-19(13-20)24(42)37-16-18-11-21(29(31,32)33)14-22(12-18)30(34,35)36/h4-14H,15-16H2,1-3H3,(H,37,42)(H,38,43)(H,39,41).

What are the key properties of tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 635.57 g/mol, XLogP of 7.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[5-[3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 44528578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).