3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

C29H23F6NO3 — CID 132559763

About 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 132559763) has the molecular formula C29H23F6NO3 and a molecular weight of 547.50 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 132559763
• Molecular Formula: C29H23F6NO3
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.16
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CC(C)[C@@H](Nc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H23F6NO3/c1-16(2)26(27(39,18-9-5-3-6-10-18)19-11-7-4-8-12-19)36-23-22(24(37)25(23)38)17-13-20(28(30,31)32)15-21(14-17)29(33,34)35/h3-16,26,36,39H,1-2H3/t26-/m1/s1
• InChIKey: AQJQPKJNIMYWKU-AREMUKBSSA-N
• XLogP: 6.36
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 132559763) is 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)[C@@H](Nc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is AQJQPKJNIMYWKU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H23F6NO3/c1-16(2)26(27(39,18-9-5-3-6-10-18)19-11-7-4-8-12-19)36-23-22(24(37)25(23)38)17-13-20(28(30,31)32)15-21(14-17)29(33,34)35/h3-16,26,36,39H,1-2H3/t26-/m1/s1.

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione?

3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 547.50 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 132559763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).