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

C25H28Cl3N3O2 — CID 54580291

IUPAC3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1cccc(Cl)c1Cl)C2
InChIInChI=1S/C25H28Cl3N3O2/c1-31-19-9-10-20(31)14-18(13-19)29-25(33)22(11-15-5-7-17(26)8-6-15)30-23(32)12-16-3-2-4-21(27)24(16)28/h2-8,18-20,22H,9-14H2,1H3,(H,29,33)(H,30,32)/t18?,19-,20+,22?
InChIKeyAMWCDWBVQYDHNU-UKPMAZGWSA-N
MW508.88 g/mol
LogP4.66
Rot. Bonds7

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

3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 54580291) has the molecular formula C25H28Cl3N3O2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID54580291
Molecular FormulaC25H28Cl3N3O2
Molecular Weight508.88 g/mol
Exact Mass507.12
IUPAC Name3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1cccc(Cl)c1Cl)C2
InChIInChI=1S/C25H28Cl3N3O2/c1-31-19-9-10-20(31)14-18(13-19)29-25(33)22(11-15-5-7-17(26)8-6-15)30-23(32)12-16-3-2-4-21(27)24(16)28/h2-8,18-20,22H,9-14H2,1H3,(H,29,33)(H,30,32)/t18?,19-,20+,22?
InChIKeyAMWCDWBVQYDHNU-UKPMAZGWSA-N
XLogP4.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[2-(2,3-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-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 54580291) is 3-(4-chlorophenyl)-2-[[2-(2,3-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-(2,3-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-(2,3-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)Cc1cccc(Cl)c1Cl)C2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is AMWCDWBVQYDHNU-UKPMAZGWSA-N. The full InChI is InChI=1S/C25H28Cl3N3O2/c1-31-19-9-10-20(31)14-18(13-19)29-25(33)22(11-15-5-7-17(26)8-6-15)30-23(32)12-16-3-2-4-21(27)24(16)28/h2-8,18-20,22H,9-14H2,1H3,(H,29,33)(H,30,32)/t18?,19-,20+,22?.
What are the key properties of 3-(4-chlorophenyl)-2-[[2-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
3-(4-chlorophenyl)-2-[[2-(2,3-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-(2,3-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 54580291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).