5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C26H23F6N3O2S — CID 149345515

About 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 149345515) has the molecular formula C26H23F6N3O2S and a molecular weight of 555.54 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 149345515
• Molecular Formula: C26H23F6N3O2S
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.14
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(NCc1cncs1)C1CC2(c3ccccc3)NC1CC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H23F6N3O2S/c27-25(28,29)17-6-15(7-18(8-17)26(30,31)32)13-37-22-9-21-20(23(36)34-12-19-11-33-14-38-19)10-24(22,35-21)16-4-2-1-3-5-16/h1-8,11,14,20-22,35H,9-10,12-13H2,(H,34,36)
• InChIKey: YEZOCSWWBWVGCC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 149345515) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCc1cncs1)C1CC2(c3ccccc3)NC1CC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is YEZOCSWWBWVGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O2S/c27-25(28,29)17-6-15(7-18(8-17)26(30,31)32)13-37-22-9-21-20(23(36)34-12-19-11-33-14-38-19)10-24(22,35-21)16-4-2-1-3-5-16/h1-8,11,14,20-22,35H,9-10,12-13H2,(H,34,36).

What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 555.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 149345515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).