5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide

C25H22F5N3O2S — CID 150157782

About 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide

5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 150157782) has the molecular formula C25H22F5N3O2S and a molecular weight of 523.53 g/mol. Its IUPAC name is 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 150157782
• Molecular Formula: C25H22F5N3O2S
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.14
• IUPAC Name: 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: NC(=O)c1nc(Cc2cccc(OC(F)(F)F)c2)sc1CC1C2CN(Cc3ccc(F)cc3F)CC12
• InChI: InChI=1S/C25H22F5N3O2S/c26-15-5-4-14(20(27)8-15)10-33-11-18-17(19(18)12-33)9-21-23(24(31)34)32-22(36-21)7-13-2-1-3-16(6-13)35-25(28,29)30/h1-6,8,17-19H,7,9-12H2,(H2,31,34)
• InChIKey: FGPJZJIBHRYDDE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 68.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 150157782) is 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is NC(=O)c1nc(Cc2cccc(OC(F)(F)F)c2)sc1CC1C2CN(Cc3ccc(F)cc3F)CC12.

What is the InChIKey of 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FGPJZJIBHRYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O2S/c26-15-5-4-14(20(27)8-15)10-33-11-18-17(19(18)12-33)9-21-23(24(31)34)32-22(36-21)7-13-2-1-3-16(6-13)35-25(28,29)30/h1-6,8,17-19H,7,9-12H2,(H2,31,34).

What are the key properties of 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?

5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2,4-difluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 150157782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).