(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one

C36H37F4N3O4S — CID 146748569

About (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one

(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one (PubChem CID 146748569) has the molecular formula C36H37F4N3O4S and a molecular weight of 683.77 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
• PubChem CID: 146748569
• Molecular Formula: C36H37F4N3O4S
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.24
• IUPAC Name: (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
• SMILES: COc1ccc(S(=O)(=O)N2[C@@H](CCc3c(F)cccc3CC(=O)[C@@H](N)C(c3ccc(F)cc3)c3cc(F)cc(F)c3)CNC[C@H]2C)cc1
• InChI: InChI=1S/C36H37F4N3O4S/c1-22-20-42-21-29(43(22)48(45,46)31-13-11-30(47-2)12-14-31)10-15-32-24(4-3-5-33(32)40)18-34(44)36(41)35(23-6-8-26(37)9-7-23)25-16-27(38)19-28(39)17-25/h3-9,11-14,16-17,19,22,29,35-36,42H,10,15,18,20-21,41H2,1-2H3/t22-,29+,35?,36-/m1/s1
• InChIKey: RMTJVWNGRYGVFW-OVMMUXRKSA-N
• XLogP: 5.51
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one?

The IUPAC name of (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one (CID 146748569) is (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one.

What is the SMILES notation for (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one?

The canonical SMILES for (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one is COc1ccc(S(=O)(=O)N2[C@@H](CCc3c(F)cccc3CC(=O)[C@@H](N)C(c3ccc(F)cc3)c3cc(F)cc(F)c3)CNC[C@H]2C)cc1.

What is the InChIKey of (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one?

The InChIKey is RMTJVWNGRYGVFW-OVMMUXRKSA-N. The full InChI is InChI=1S/C36H37F4N3O4S/c1-22-20-42-21-29(43(22)48(45,46)31-13-11-30(47-2)12-14-31)10-15-32-24(4-3-5-33(32)40)18-34(44)36(41)35(23-6-8-26(37)9-7-23)25-16-27(38)19-28(39)17-25/h3-9,11-14,16-17,19,22,29,35-36,42H,10,15,18,20-21,41H2,1-2H3/t22-,29+,35?,36-/m1/s1.

What are the key properties of (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one?

(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one has a molecular weight of 683.77 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 146748569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).