[(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C25H29Cl2F3N4O3S — CID 46207977

About [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46207977) has the molecular formula C25H29Cl2F3N4O3S and a molecular weight of 593.50 g/mol. Its IUPAC name is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 46207977
• Molecular Formula: C25H29Cl2F3N4O3S
• Molecular Weight: 593.50 g/mol
• Exact Mass: 592.13
• IUPAC Name: [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H29Cl2F3N4O3S/c1-31(14-17-3-6-19(7-4-17)25(28,29)30)23-16-33(15-20(23)18-5-8-21(26)22(27)13-18)24(35)32-9-11-34(12-10-32)38(2,36)37/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1
• InChIKey: WKPUFJHENUAGBX-OFNKIYASSA-N
• XLogP: 4.61
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46207977) is [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is WKPUFJHENUAGBX-OFNKIYASSA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O3S/c1-31(14-17-3-6-19(7-4-17)25(28,29)30)23-16-33(15-20(23)18-5-8-21(26)22(27)13-18)24(35)32-9-11-34(12-10-32)38(2,36)37/h3-8,13,20,23H,9-12,14-16H2,1-2H3/t20-,23+/m1/s1.

What are the key properties of [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 593.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-(3,4-dichlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46207977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).