2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone

C24H21BrF2N2O — CID 59200611

IUPAC2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCC[C@H]1c1ccccc1F
InChIInChI=1S/C24H21BrF2N2O/c25-17-13-11-16(12-14-17)23(28-21-9-4-3-8-20(21)27)24(30)29-15-5-10-22(29)18-6-1-2-7-19(18)26/h1-4,6-9,11-14,22-23,28H,5,10,15H2/t22-,23?/m0/s1
InChIKeyUAZLHNWXMMTNMN-NQCNTLBGSA-N
MW471.35 g/mol
LogP6.24
Rot. Bonds5

About 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone

2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 59200611) has the molecular formula C24H21BrF2N2O and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID59200611
Molecular FormulaC24H21BrF2N2O
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCC[C@H]1c1ccccc1F
InChIInChI=1S/C24H21BrF2N2O/c25-17-13-11-16(12-14-17)23(28-21-9-4-3-8-20(21)27)24(30)29-15-5-10-22(29)18-6-1-2-7-19(18)26/h1-4,6-9,11-14,22-23,28H,5,10,15H2/t22-,23?/m0/s1
InChIKeyUAZLHNWXMMTNMN-NQCNTLBGSA-N
XLogP6.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone (CID 59200611) is 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone is O=C(C(Nc1ccccc1F)c1ccc(Br)cc1)N1CCC[C@H]1c1ccccc1F.
What is the InChIKey of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UAZLHNWXMMTNMN-NQCNTLBGSA-N. The full InChI is InChI=1S/C24H21BrF2N2O/c25-17-13-11-16(12-14-17)23(28-21-9-4-3-8-20(21)27)24(30)29-15-5-10-22(29)18-6-1-2-7-19(18)26/h1-4,6-9,11-14,22-23,28H,5,10,15H2/t22-,23?/m0/s1.
What are the key properties of 2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone?
2-(4-bromophenyl)-2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 471.35 g/mol, XLogP of 6.24, 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-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59200611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).