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

C25H28Cl3N3O2 — CID 54584253

IUPAC3-(4-chlorophenyl)-2-[[2-(2,4-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)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C25H28Cl3N3O2/c1-31-20-8-9-21(31)14-19(13-20)29-25(33)23(10-15-2-5-17(26)6-3-15)30-24(32)11-16-4-7-18(27)12-22(16)28/h2-7,12,19-21,23H,8-11,13-14H2,1H3,(H,29,33)(H,30,32)/t19?,20-,21+,23?
InChIKeyANOXAVMRSZQMLQ-FXONQQHQSA-N
MW508.88 g/mol
LogP4.66
Rot. Bonds7

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

3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 54584253) has the molecular formula C25H28Cl3N3O2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[2-(2,4-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-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID54584253
Molecular FormulaC25H28Cl3N3O2
Molecular Weight508.88 g/mol
Exact Mass507.12
IUPAC Name3-(4-chlorophenyl)-2-[[2-(2,4-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)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C25H28Cl3N3O2/c1-31-20-8-9-21(31)14-19(13-20)29-25(33)23(10-15-2-5-17(26)6-3-15)30-24(32)11-16-4-7-18(27)12-22(16)28/h2-7,12,19-21,23H,8-11,13-14H2,1H3,(H,29,33)(H,30,32)/t19?,20-,21+,23?
InChIKeyANOXAVMRSZQMLQ-FXONQQHQSA-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-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide with MolForge

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Related Compounds

2-(2-fluorophenyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 11888542
(4R)-1-acetyl-4-[[2-(2,4-dichlorophenyl)acetyl]amino]pyrrolidine-2-carboxylic acid
CID 171546092
2-(4-chlorophenyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-phenylacetamide
CID 166244673
3-(2,4-dichlorophenyl)-2-methyl-N-piperidin-4-ylpropanamide
CID 119389948
5-[(3-chlorophenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)furan-2-carboxamide
CID 19446237
2-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]cyclobutyl]acetic acid
CID 166254759
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-hydroxypropyl)propanamide
CID 56670126
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 7929641
2-(2,4-dichlorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43418876
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[2-(2,4-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-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 54584253) is 3-(4-chlorophenyl)-2-[[2-(2,4-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-(2,4-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-(2,4-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)cc1Cl)C2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is ANOXAVMRSZQMLQ-FXONQQHQSA-N. The full InChI is InChI=1S/C25H28Cl3N3O2/c1-31-20-8-9-21(31)14-19(13-20)29-25(33)23(10-15-2-5-17(26)6-3-15)30-24(32)11-16-4-7-18(27)12-22(16)28/h2-7,12,19-21,23H,8-11,13-14H2,1H3,(H,29,33)(H,30,32)/t19?,20-,21+,23?.
What are the key properties of 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
3-(4-chlorophenyl)-2-[[2-(2,4-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-(2,4-dichlorophenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 54584253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).