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

C26H23F6N3O2S — CID 147896849

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

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 147896849) 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-2-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-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 147896849
• 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-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(NCc1nccs1)C1CC2(c3ccccc3)NC1CC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H23F6N3O2S/c27-25(28,29)17-8-15(9-18(10-17)26(30,31)32)14-37-21-11-20-19(23(36)34-13-22-33-6-7-38-22)12-24(21,35-20)16-4-2-1-3-5-16/h1-10,19-21,35H,11-14H2,(H,34,36)
• InChIKey: IDLXQIRSELSSRN-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-2-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-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 147896849) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-2-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-2-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-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCc1nccs1)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-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?

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

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

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-4-phenyl-N-(1,3-thiazol-2-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-2-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 147896849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).