3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C29H28F7N3O3 — CID 162403868

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 162403868) has the molecular formula C29H28F7N3O3 and a molecular weight of 599.55 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 162403868
• Molecular Formula: C29H28F7N3O3
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.20
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC(C)(C)[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(=O)N1CCC[C@]1(C)c1ccc(F)cc1
• InChI: InChI=1S/C29H28F7N3O3/c1-26(2,3)24(25(42)39-11-5-10-27(39,4)15-6-8-18(30)9-7-15)38-21-20(22(40)23(21)41)37-19-13-16(28(31,32)33)12-17(14-19)29(34,35)36/h6-9,12-14,24,37-38H,5,10-11H2,1-4H3/t24-,27-/m1/s1
• InChIKey: ZECUKPPIPWHCNY-SHQCIBLASA-N
• XLogP: 6.57
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 162403868) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(=O)N1CCC[C@]1(C)c1ccc(F)cc1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is ZECUKPPIPWHCNY-SHQCIBLASA-N. The full InChI is InChI=1S/C29H28F7N3O3/c1-26(2,3)24(25(42)39-11-5-10-27(39,4)15-6-8-18(30)9-7-15)38-21-20(22(40)23(21)41)37-19-13-16(28(31,32)33)12-17(14-19)29(34,35)36/h6-9,12-14,24,37-38H,5,10-11H2,1-4H3/t24-,27-/m1/s1.

What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 599.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162403868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).