3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C29H24BrF3NOP — CID 140976510

IUPAC3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H24BrF3NOP/c30-36(24-13-4-1-5-14-24,25-15-6-2-7-16-25,26-17-8-3-9-18-26)27-19-20-34(28(27)35)23-12-10-11-22(21-23)29(31,32)33/h1-18,21,27H,19-20H2
InChIKeyHMWACPXCMBWUQR-UHFFFAOYSA-N
MW570.39 g/mol
LogP6.65
Rot. Bonds5

About 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 140976510) has the molecular formula C29H24BrF3NOP and a molecular weight of 570.39 g/mol. Its IUPAC name is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID140976510
Molecular FormulaC29H24BrF3NOP
Molecular Weight570.39 g/mol
Exact Mass569.07
IUPAC Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H24BrF3NOP/c30-36(24-13-4-1-5-14-24,25-15-6-2-7-16-25,26-17-8-3-9-18-26)27-19-20-34(28(27)35)23-12-10-11-22(21-23)29(31,32)33/h1-18,21,27H,19-20H2
InChIKeyHMWACPXCMBWUQR-UHFFFAOYSA-N
XLogP6.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.39
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 152760268
5-methyl-1-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 13284556
(1S,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 69151810
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
(15S,19S)-1,8-dibromo-17-[3-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2260124
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 140976510) is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is HMWACPXCMBWUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrF3NOP/c30-36(24-13-4-1-5-14-24,25-15-6-2-7-16-25,26-17-8-3-9-18-26)27-19-20-34(28(27)35)23-12-10-11-22(21-23)29(31,32)33/h1-18,21,27H,19-20H2.
What are the key properties of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 570.39 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 140976510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).