3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide

C25H28Cl3N3O2 — CID 54587187

About 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide

3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 54587187) has the molecular formula C25H28Cl3N3O2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
• PubChem CID: 54587187
• Molecular Formula: C25H28Cl3N3O2
• Molecular Weight: 508.88 g/mol
• Exact Mass: 507.12
• IUPAC Name: 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
• SMILES: CN1[C@@H]2CC[C@H]1CC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)c(Cl)c1)C2
• InChI: InChI=1S/C25H28Cl3N3O2/c1-31-19-7-8-20(31)14-18(13-19)29-25(33)23(11-15-2-5-17(26)6-3-15)30-24(32)12-16-4-9-21(27)22(28)10-16/h2-6,9-10,18-20,23H,7-8,11-14H2,1H3,(H,29,33)(H,30,32)/t18?,19-,20+,23?
• InChIKey: UQQVWZZUGGLLMZ-LRARCCGNSA-N
• XLogP: 4.66
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.88
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 54587187) is 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide is CN1[C@@H]2CC[C@H]1CC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)c(Cl)c1)C2.

What is the InChIKey of 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?

The InChIKey is UQQVWZZUGGLLMZ-LRARCCGNSA-N. The full InChI is InChI=1S/C25H28Cl3N3O2/c1-31-19-7-8-20(31)14-18(13-19)29-25(33)23(11-15-2-5-17(26)6-3-15)30-24(32)12-16-4-9-21(27)22(28)10-16/h2-6,9-10,18-20,23H,7-8,11-14H2,1H3,(H,29,33)(H,30,32)/t18?,19-,20+,23?.

What are the key properties of 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?

3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide has a molecular weight of 508.88 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 54587187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).