(4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione

C27H30F4N2O5S — CID 158039591

About (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione

(4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione (PubChem CID 158039591) has the molecular formula C27H30F4N2O5S and a molecular weight of 570.61 g/mol. Its IUPAC name is (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione.

Molecular Properties

• Compound Name: (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione
• PubChem CID: 158039591
• Molecular Formula: C27H30F4N2O5S
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.18
• IUPAC Name: (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione
• SMILES: CC[C@H](CC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C27H30F4N2O5S/c1-2-19(25(36)24(35)12-17-5-6-17)13-23(34)22(16-39(37,38)15-18-4-3-11-32-14-18)33-26(27(29,30)31)20-7-9-21(28)10-8-20/h3-4,7-11,14,17,19,22,26,33H,2,5-6,12-13,15-16H2,1H3/t19-,22+,26+/m1/s1
• InChIKey: KJNOQARXUPDAHT-GSPPDTAYSA-N
• XLogP: 4.32
• TPSA: 110.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

The IUPAC name of (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione (CID 158039591) is (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione.

What is the SMILES notation for (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

The canonical SMILES for (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione is CC[C@H](CC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)CC1CC1.

What is the InChIKey of (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

The InChIKey is KJNOQARXUPDAHT-GSPPDTAYSA-N. The full InChI is InChI=1S/C27H30F4N2O5S/c1-2-19(25(36)24(35)12-17-5-6-17)13-23(34)22(16-39(37,38)15-18-4-3-11-32-14-18)33-26(27(29,30)31)20-7-9-21(28)10-8-20/h3-4,7-11,14,17,19,22,26,33H,2,5-6,12-13,15-16H2,1H3/t19-,22+,26+/m1/s1.

What are the key properties of (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

(4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione has a molecular weight of 570.61 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-1-cyclopropyl-4-ethyl-8-(pyridin-3-ylmethylsulfonyl)-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione is sourced from PubChem (CID 158039591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).