2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol

C27H23BrF3N3O — CID 10414960

About 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol

2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol (PubChem CID 10414960) has the molecular formula C27H23BrF3N3O and a molecular weight of 542.40 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
• PubChem CID: 10414960
• Molecular Formula: C27H23BrF3N3O
• Molecular Weight: 542.40 g/mol
• Exact Mass: 541.10
• IUPAC Name: 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
• SMILES: Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1-c1ccc(Br)cc1
• InChI: InChI=1S/C27H23BrF3N3O/c28-20-6-3-17(4-7-20)23-15-21(13-18(26(23)35)16-34-11-1-2-12-34)33-24-9-10-32-25-14-19(27(29,30)31)5-8-22(24)25/h3-10,13-15,35H,1-2,11-12,16H2,(H,32,33)
• InChIKey: RDNLTSULJPQATG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 48.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?

The IUPAC name of 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol (CID 10414960) is 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol.

What is the SMILES notation for 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?

The canonical SMILES for 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol is Oc1c(CN2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1-c1ccc(Br)cc1.

What is the InChIKey of 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?

The InChIKey is RDNLTSULJPQATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF3N3O/c28-20-6-3-17(4-7-20)23-15-21(13-18(26(23)35)16-34-11-1-2-12-34)33-24-9-10-32-25-14-19(27(29,30)31)5-8-22(24)25/h3-10,13-15,35H,1-2,11-12,16H2,(H,32,33).

What are the key properties of 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?

2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol has a molecular weight of 542.40 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol is sourced from PubChem (CID 10414960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).