(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one

C30H34F3N3O3S — CID 159610394

About (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one

(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one (PubChem CID 159610394) has the molecular formula C30H34F3N3O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one
• PubChem CID: 159610394
• Molecular Formula: C30H34F3N3O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.23
• IUPAC Name: (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one
• SMILES: C[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(C)(=O)=O
• InChI: InChI=1S/C30H34F3N3O3S/c1-19-17-35-18-25(36(19)40(2,38)39)12-13-26-20(6-5-11-27(26)33)16-28(37)30(34)29(21-7-3-9-23(31)14-21)22-8-4-10-24(32)15-22/h3-11,14-15,19,25,29-30,35H,12-13,16-18,34H2,1-2H3/t19-,25-,30+/m0/s1
• InChIKey: MMPSMUPGELIEIX-MLIAIACYSA-N
• XLogP: 3.93
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one?

The IUPAC name of (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one (CID 159610394) is (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one.

What is the SMILES notation for (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one?

The canonical SMILES for (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one is C[C@H]1CNC[C@H](CCc2c(F)cccc2CC(=O)[C@@H](N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(C)(=O)=O.

What is the InChIKey of (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one?

The InChIKey is MMPSMUPGELIEIX-MLIAIACYSA-N. The full InChI is InChI=1S/C30H34F3N3O3S/c1-19-17-35-18-25(36(19)40(2,38)39)12-13-26-20(6-5-11-27(26)33)16-28(37)30(34)29(21-7-3-9-23(31)14-21)22-8-4-10-24(32)15-22/h3-11,14-15,19,25,29-30,35H,12-13,16-18,34H2,1-2H3/t19-,25-,30+/m0/s1.

What are the key properties of (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one?

(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one has a molecular weight of 573.68 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one is sourced from PubChem (CID 159610394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).