tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate

C30H31F6N3O5S — CID 76618680

About tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate (PubChem CID 76618680) has the molecular formula C30H31F6N3O5S and a molecular weight of 659.65 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
• PubChem CID: 76618680
• Molecular Formula: C30H31F6N3O5S
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.19
• IUPAC Name: tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate
• SMILES: COc1cc(C=C2SC(N3CCC(NC(=O)OC(C)(C)C)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C30H31F6N3O5S/c1-28(2,3)44-27(41)37-20-9-11-39(12-10-20)26-38-25(40)24(45-26)14-17-5-8-22(23(13-17)42-4)43-16-18-6-7-19(29(31,32)33)15-21(18)30(34,35)36/h5-8,13-15,20H,9-12,16H2,1-4H3,(H,37,41)
• InChIKey: GEALZMCMRAVMJL-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate (CID 76618680) is tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate is COc1cc(C=C2SC(N3CCC(NC(=O)OC(C)(C)C)CC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

The InChIKey is GEALZMCMRAVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N3O5S/c1-28(2,3)44-27(41)37-20-9-11-39(12-10-20)26-38-25(40)24(45-26)14-17-5-8-22(23(13-17)42-4)43-16-18-6-7-19(29(31,32)33)15-21(18)30(34,35)36/h5-8,13-15,20H,9-12,16H2,1-4H3,(H,37,41).

What are the key properties of tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate has a molecular weight of 659.65 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 76618680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).