3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione

C30H25F6N3O2 — CID 164886867

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 164886867) has the molecular formula C30H25F6N3O2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 164886867
• Molecular Formula: C30H25F6N3O2
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.19
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](c2ccccc2)[C@H](c2ccccc2)N2CCCC2)c1=O
• InChI: InChI=1S/C30H25F6N3O2/c31-29(32,33)20-15-21(30(34,35)36)17-22(16-20)37-24-25(28(41)27(24)40)38-23(18-9-3-1-4-10-18)26(39-13-7-8-14-39)19-11-5-2-6-12-19/h1-6,9-12,15-17,23,26,37-38H,7-8,13-14H2/t23-,26-/m0/s1
• InChIKey: DFHJYNGKEORMSN-OZXSUGGESA-N
• XLogP: 7.05
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	7.05
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-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione (CID 164886867) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione is O=c1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(N[C@@H](c2ccccc2)[C@H](c2ccccc2)N2CCCC2)c1=O.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is DFHJYNGKEORMSN-OZXSUGGESA-N. The full InChI is InChI=1S/C30H25F6N3O2/c31-29(32,33)20-15-21(30(34,35)36)17-22(16-20)37-24-25(28(41)27(24)40)38-23(18-9-3-1-4-10-18)26(39-13-7-8-14-39)19-11-5-2-6-12-19/h1-6,9-12,15-17,23,26,37-38H,7-8,13-14H2/t23-,26-/m0/s1.

What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione?

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 573.54 g/mol, XLogP of 7.05, 8 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-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 164886867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).