4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide

C26H28ClF4N3O3 — CID 66910649

About 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 66910649) has the molecular formula C26H28ClF4N3O3 and a molecular weight of 541.97 g/mol. Its IUPAC name is 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 66910649
• Molecular Formula: C26H28ClF4N3O3
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.18
• IUPAC Name: 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cc1
• InChI: InChI=1S/C26H28ClF4N3O3/c1-25(2,37-20-9-10-21(27)22(28)13-20)24(36)33-16-11-18-7-8-19(12-16)34(18)17-5-3-15(4-6-17)23(35)32-14-26(29,30)31/h3-6,9-10,13,16,18-19H,7-8,11-12,14H2,1-2H3,(H,32,35)(H,33,36)/t16?,18-,19+
• InChIKey: BHYXTUOOECRBRF-JLYLLQBASA-N
• XLogP: 5.24
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 66910649) is 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide.

What is the SMILES notation for 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The canonical SMILES for 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide is CC(C)(Oc1ccc(Cl)c(F)c1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)(F)F)cc1.

What is the InChIKey of 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide?

The InChIKey is BHYXTUOOECRBRF-JLYLLQBASA-N. The full InChI is InChI=1S/C26H28ClF4N3O3/c1-25(2,37-20-9-10-21(27)22(28)13-20)24(36)33-16-11-18-7-8-19(12-16)34(18)17-5-3-15(4-6-17)23(35)32-14-26(29,30)31/h3-6,9-10,13,16,18-19H,7-8,11-12,14H2,1-2H3,(H,32,35)(H,33,36)/t16?,18-,19+.

What are the key properties of 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide?

4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 541.97 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3-[[2-(4-chloro-3-fluorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 66910649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).