2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde

C26H32Cl2F4N4O — CID 87389491

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

2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde (PubChem CID 87389491) has the molecular formula C26H32Cl2F4N4O and a molecular weight of 563.47 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde
• PubChem CID: 87389491
• Molecular Formula: C26H32Cl2F4N4O
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde
• SMILES: CN(C)CCN(C)C(C=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1
• InChI: InChI=1S/C26H32Cl2F4N4O/c1-33(2)9-10-34(3)25(16-37)36-14-19(18-6-8-21(27)22(28)12-18)24(15-36)35(4)13-17-5-7-20(23(29)11-17)26(30,31)32/h5-8,11-12,16,19,24-25H,9-10,13-15H2,1-4H3/t19-,24-,25?/m1/s1
• InChIKey: IJFUVCDXPZZWFM-MBXNTFAVSA-N
• XLogP: 5.07
• TPSA: 30.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde (CID 87389491) is 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde.

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

The canonical SMILES for 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde is CN(C)CCN(C)C(C=O)N1C[C@H](c2ccc(Cl)c(Cl)c2)[C@H](N(C)Cc2ccc(C(F)(F)F)c(F)c2)C1.

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

The InChIKey is IJFUVCDXPZZWFM-MBXNTFAVSA-N. The full InChI is InChI=1S/C26H32Cl2F4N4O/c1-33(2)9-10-34(3)25(16-37)36-14-19(18-6-8-21(27)22(28)12-18)24(15-36)35(4)13-17-5-7-20(23(29)11-17)26(30,31)32/h5-8,11-12,16,19,24-25H,9-10,13-15H2,1-4H3/t19-,24-,25?/m1/s1.

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

2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde has a molecular weight of 563.47 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetaldehyde is sourced from PubChem (CID 87389491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).