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

C28H34Cl2F4N4O — CID 154461099

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

1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone (PubChem CID 154461099) has the molecular formula C28H34Cl2F4N4O and a molecular weight of 589.51 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone
• PubChem CID: 154461099
• Molecular Formula: C28H34Cl2F4N4O
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone
• SMILES: CN(C)C1CCN(CC(=O)N2CC(N(C)Cc3ccc(C(F)(F)F)c(F)c3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C28H34Cl2F4N4O/c1-35(2)20-8-10-37(11-9-20)17-27(39)38-15-21(19-5-7-23(29)24(30)13-19)26(16-38)36(3)14-18-4-6-22(25(31)12-18)28(32,33)34/h4-7,12-13,20-21,26H,8-11,14-17H2,1-3H3/t21-,26?/m1/s1
• InChIKey: FRAHRFGUOVWEHY-OSMGYRLQSA-N
• XLogP: 5.60
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-(dimethylamino)piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone (CID 154461099) is 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]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-[4-(dimethylamino)piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone is CN(C)C1CCN(CC(=O)N2CC(N(C)Cc3ccc(C(F)(F)F)c(F)c3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

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

The InChIKey is FRAHRFGUOVWEHY-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H34Cl2F4N4O/c1-35(2)20-8-10-37(11-9-20)17-27(39)38-15-21(19-5-7-23(29)24(30)13-19)26(16-38)36(3)14-18-4-6-22(25(31)12-18)28(32,33)34/h4-7,12-13,20-21,26H,8-11,14-17H2,1-3H3/t21-,26?/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-[4-(dimethylamino)piperidin-1-yl]ethanone?

1-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-2-[4-(dimethylamino)piperidin-1-yl]ethanone has a molecular weight of 589.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 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-[4-(dimethylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 154461099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).