4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C23H20ClN5O2 — CID 56680199

IUPAC4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H20ClN5O2/c24-19-7-5-18(6-8-19)22(30)29-10-9-21(23(29)31)27-13-20-12-26-15-28(20)14-17-3-1-16(11-25)2-4-17/h1-8,12,15,21,27H,9-10,13-14H2
InChIKeyVKCDPCCERFVJMZ-UHFFFAOYSA-N
MW433.90 g/mol
LogP2.99
Rot. Bonds6

About 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56680199) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID56680199
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H20ClN5O2/c24-19-7-5-18(6-8-19)22(30)29-10-9-21(23(29)31)27-13-20-12-26-15-28(20)14-17-3-1-16(11-25)2-4-17/h1-8,12,15,21,27H,9-10,13-14H2
InChIKeyVKCDPCCERFVJMZ-UHFFFAOYSA-N
XLogP2.99
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[[[2-oxo-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56673565
4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44592535
4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048968
4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56656657
4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56666634
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142048980
4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
4-[[5-[[[(3R)-1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 91108502
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048930
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
CID 142048953

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56680199) is 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CNC2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VKCDPCCERFVJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c24-19-7-5-18(6-8-19)22(30)29-10-9-21(23(29)31)27-13-20-12-26-15-28(20)14-17-3-1-16(11-25)2-4-17/h1-8,12,15,21,27H,9-10,13-14H2.
What are the key properties of 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 433.90 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56680199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).