1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide

C22H23BrFN3O2 — CID 51125694

IUPAC1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)cc2)C1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C22H23BrFN3O2/c23-17-2-1-3-20(11-17)27-14-16(10-21(27)28)22(29)25-12-15-8-9-26(13-15)19-6-4-18(24)5-7-19/h1-7,11,15-16H,8-10,12-14H2,(H,25,29)
InChIKeyBIUCLBMLUPTOCM-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.58
Rot. Bonds5

About 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51125694) has the molecular formula C22H23BrFN3O2 and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51125694
Molecular FormulaC22H23BrFN3O2
Molecular Weight460.35 g/mol
Exact Mass459.10
IUPAC Name1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC1CCN(c2ccc(F)cc2)C1)C1CC(=O)N(c2cccc(Br)c2)C1
InChIInChI=1S/C22H23BrFN3O2/c23-17-2-1-3-20(11-17)27-14-16(10-21(27)28)22(29)25-12-15-8-9-26(13-15)19-6-4-18(24)5-7-19/h1-7,11,15-16H,8-10,12-14H2,(H,25,29)
InChIKeyBIUCLBMLUPTOCM-UHFFFAOYSA-N
XLogP3.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[[(3S)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 98798412
5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55652394
(3S)-1-(3-bromophenyl)-N'-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 52501833
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943924
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120943923
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-(4-ethoxyphenyl)-5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide
CID 46481073
(3S)-1-(3-bromophenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 51935285
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide
CID 52909375

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 51125694) is 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCC1CCN(c2ccc(F)cc2)C1)C1CC(=O)N(c2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BIUCLBMLUPTOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O2/c23-17-2-1-3-20(11-17)27-14-16(10-21(27)28)22(29)25-12-15-8-9-26(13-15)19-6-4-18(24)5-7-19/h1-7,11,15-16H,8-10,12-14H2,(H,25,29).
What are the key properties of 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51125694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).