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

C27H23BrF3N3O — CID 10414960

IUPAC2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
SMILESOc1c(CN2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1-c1ccc(Br)cc1
InChIInChI=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)
InChIKeyRDNLTSULJPQATG-UHFFFAOYSA-N
MW542.40 g/mol
LogP7.73
Rot. Bonds5

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 Name2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
PubChem CID10414960
Molecular FormulaC27H23BrF3N3O
Molecular Weight542.40 g/mol
Exact Mass541.10
IUPAC Name2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
SMILESOc1c(CN2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1-c1ccc(Br)cc1
InChIInChI=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)
InChIKeyRDNLTSULJPQATG-UHFFFAOYSA-N
XLogP7.73
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.40
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).