2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

C23H25F6N3O2S — CID 20722871

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722871) has the molecular formula C23H25F6N3O2S and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 20722871
• Molecular Formula: C23H25F6N3O2S
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: Cc1nc(CNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C23H25F6N3O2S/c1-12-31-16(11-35-12)9-30-20(33)17-8-21(2)19(4-3-18(17)32-21)34-10-13-5-14(22(24,25)26)7-15(6-13)23(27,28)29/h5-7,11,17-19,32H,3-4,8-10H2,1-2H3,(H,30,33)
• InChIKey: HFBYIIWAJVYPQL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722871) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is Cc1nc(CNC(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is HFBYIIWAJVYPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N3O2S/c1-12-31-16(11-35-12)9-30-20(33)17-8-21(2)19(4-3-18(17)32-21)34-10-13-5-14(22(24,25)26)7-15(6-13)23(27,28)29/h5-7,11,17-19,32H,3-4,8-10H2,1-2H3,(H,30,33).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide?

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).