4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C21H19BrFN3O — CID 17005558

IUPAC4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESC=C(Br)Cn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C21H19BrFN3O/c1-14(22)11-26-19-5-3-2-4-18(19)24-21(26)16-10-20(27)25(13-16)12-15-6-8-17(23)9-7-15/h2-9,16H,1,10-13H2
InChIKeyHCPOICGGWJZHFX-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.60
Rot. Bonds5

About 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 17005558) has the molecular formula C21H19BrFN3O and a molecular weight of 428.31 g/mol. Its IUPAC name is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID17005558
Molecular FormulaC21H19BrFN3O
Molecular Weight428.31 g/mol
Exact Mass427.07
IUPAC Name4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESC=C(Br)Cn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C21H19BrFN3O/c1-14(22)11-26-19-5-3-2-4-18(19)24-21(26)16-10-20(27)25(13-16)12-15-6-8-17(23)9-7-15/h2-9,16H,1,10-13H2
InChIKeyHCPOICGGWJZHFX-UHFFFAOYSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(1-ethylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 40698749
(4R)-4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25345342
(4R)-1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 25345355
N,N-diethyl-2-[2-[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 42387185
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242774
4-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 17005574
N-ethyl-2-[2-[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-phenylacetamide
CID 27407304
(4R)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346319
(4S)-4-(1-butylbenzimidazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 25346317
N,N-dicyclohexyl-2-[2-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]acetamide
CID 17005683
(4S)-1-[(4-methoxyphenyl)methyl]-4-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40823655
1-[(4-fluorophenyl)methyl]-4-(1-octadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005570

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 17005558) is 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is C=C(Br)Cn1c(C2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21.
What is the InChIKey of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is HCPOICGGWJZHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O/c1-14(22)11-26-19-5-3-2-4-18(19)24-21(26)16-10-20(27)25(13-16)12-15-6-8-17(23)9-7-15/h2-9,16H,1,10-13H2.
What are the key properties of 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 428.31 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 17005558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).