2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone

C24H22BrFN2O — CID 46179355

IUPAC2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCCC1c1ccccc1
InChIInChI=1S/C24H22BrFN2O/c25-19-14-12-18(13-15-19)23(27-21-10-5-4-9-20(21)26)24(29)28-16-6-11-22(28)17-7-2-1-3-8-17/h1-5,7-10,12-15,22-23,27H,6,11,16H2
InChIKeyVYXUVTNSWBGWAC-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.11
Rot. Bonds5

About 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone

2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone (PubChem CID 46179355) has the molecular formula C24H22BrFN2O and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone
PubChem CID46179355
Molecular FormulaC24H22BrFN2O
Molecular Weight453.36 g/mol
Exact Mass452.09
IUPAC Name2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCCC1c1ccccc1
InChIInChI=1S/C24H22BrFN2O/c25-19-14-12-18(13-15-19)23(27-21-10-5-4-9-20(21)26)24(29)28-16-6-11-22(28)17-7-2-1-3-8-17/h1-5,7-10,12-15,22-23,27H,6,11,16H2
InChIKeyVYXUVTNSWBGWAC-UHFFFAOYSA-N
XLogP6.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[1-(2-fluoroanilino)-2-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
CID 59200594
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 84515128
(2-bromo-6-fluorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 114559410
2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 67608231
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46179448
3-amino-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanoic acid
CID 64897035
2-anilino-1-(2-pyridin-2-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46178982
2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 71580355
[(1R)-2-[(2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281272
2-(4-chlorophenyl)-2-(2-fluoroanilino)acetic acid
CID 2757785
N-[5-[2-(4-bromophenyl)pyrrolidine-1-carbonyl]-2-methylphenyl]-2-fluorobenzamide
CID 55898012

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone (CID 46179355) is 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone is O=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCCC1c1ccccc1.
What is the InChIKey of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is VYXUVTNSWBGWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O/c25-19-14-12-18(13-15-19)23(27-21-10-5-4-9-20(21)26)24(29)28-16-6-11-22(28)17-7-2-1-3-8-17/h1-5,7-10,12-15,22-23,27H,6,11,16H2.
What are the key properties of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone?
2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 453.36 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-(2-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 46179355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).