[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C26H30F6N4O3S — CID 52949416

About [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 52949416) has the molecular formula C26H30F6N4O3S and a molecular weight of 592.61 g/mol. Its IUPAC name is [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 52949416
• Molecular Formula: C26H30F6N4O3S
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.19
• IUPAC Name: [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H30F6N4O3S/c1-33(15-18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)23-17-35(16-22(23)19-6-4-3-5-7-19)24(37)34-8-10-36(11-9-34)40(2,38)39/h3-7,12-14,22-23H,8-11,15-17H2,1-2H3/t22-,23+/m1/s1
• InChIKey: XNIBNXXHIJXLRT-PKTZIBPZSA-N
• XLogP: 4.32
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 52949416) is [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.

What is the InChIKey of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is XNIBNXXHIJXLRT-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H30F6N4O3S/c1-33(15-18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)23-17-35(16-22(23)19-6-4-3-5-7-19)24(37)34-8-10-36(11-9-34)40(2,38)39/h3-7,12-14,22-23H,8-11,15-17H2,1-2H3/t22-,23+/m1/s1.

What are the key properties of [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 592.61 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 52949416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).