(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione

C22H19BrF3NO2 — CID 70575046

IUPAC(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
SMILESO=C(CC(=O)c1ccc(Br)cc1)/C(=C/N1CCCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19BrF3NO2/c23-18-8-6-15(7-9-18)20(28)13-21(29)19(14-27-10-1-2-11-27)16-4-3-5-17(12-16)22(24,25)26/h3-9,12,14H,1-2,10-11,13H2/b19-14+
InChIKeyTVQNZIQFXQNGDN-XMHGGMMESA-N
MW466.30 g/mol
LogP5.75
Rot. Bonds6

About (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione

(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione (PubChem CID 70575046) has the molecular formula C22H19BrF3NO2 and a molecular weight of 466.30 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
PubChem CID70575046
Molecular FormulaC22H19BrF3NO2
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC Name(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione
SMILESO=C(CC(=O)c1ccc(Br)cc1)/C(=C/N1CCCC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19BrF3NO2/c23-18-8-6-15(7-9-18)20(28)13-21(29)19(14-27-10-1-2-11-27)16-4-3-5-17(12-16)22(24,25)26/h3-9,12,14H,1-2,10-11,13H2/b19-14+
InChIKeyTVQNZIQFXQNGDN-XMHGGMMESA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione (CID 70575046) is (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione is O=C(CC(=O)c1ccc(Br)cc1)/C(=C/N1CCCC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
The InChIKey is TVQNZIQFXQNGDN-XMHGGMMESA-N. The full InChI is InChI=1S/C22H19BrF3NO2/c23-18-8-6-15(7-9-18)20(28)13-21(29)19(14-27-10-1-2-11-27)16-4-3-5-17(12-16)22(24,25)26/h3-9,12,14H,1-2,10-11,13H2/b19-14+.
What are the key properties of (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione?
(E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione has a molecular weight of 466.30 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-5-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]pent-4-ene-1,3-dione is sourced from PubChem (CID 70575046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).