1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone

C23H25Cl2F4N3O2 — CID 154461097

About 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone

1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone (PubChem CID 154461097) has the molecular formula C23H25Cl2F4N3O2 and a molecular weight of 522.37 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
• PubChem CID: 154461097
• Molecular Formula: C23H25Cl2F4N3O2
• Molecular Weight: 522.37 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)CNCCO)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H25Cl2F4N3O2/c1-31(11-14-2-4-17(20(26)8-14)23(27,28)29)21-13-32(22(34)10-30-6-7-33)12-16(21)15-3-5-18(24)19(25)9-15/h2-5,8-9,16,21,30,33H,6-7,10-13H2,1H3/t16-,21?/m1/s1
• InChIKey: CIROKQZHWTULIV-UJONTBEJSA-N
• XLogP: 4.16
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

The IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone (CID 154461097) is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone.

What is the SMILES notation for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

The canonical SMILES for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)CNCCO)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

The InChIKey is CIROKQZHWTULIV-UJONTBEJSA-N. The full InChI is InChI=1S/C23H25Cl2F4N3O2/c1-31(11-14-2-4-17(20(26)8-14)23(27,28)29)21-13-32(22(34)10-30-6-7-33)12-16(21)15-3-5-18(24)19(25)9-15/h2-5,8-9,16,21,30,33H,6-7,10-13H2,1H3/t16-,21?/m1/s1.

What are the key properties of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone?

1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone has a molecular weight of 522.37 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-(2-hydroxyethylamino)ethanone is sourced from PubChem (CID 154461097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).