N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

C24H23N5O2 — CID 91176664

IUPACN-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
SMILESN#Cc1ccc(Cn2cncc2CC(=O)N[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C24H23N5O2/c25-13-18-6-8-19(9-7-18)15-29-17-26-14-22(29)12-23(30)27-21-10-11-28(16-21)24(31)20-4-2-1-3-5-20/h1-9,14,17,21H,10-12,15-16H2,(H,27,30)/t21-/m0/s1
InChIKeyZIHKUVLIAFJRDD-NRFANRHFSA-N
MW413.48 g/mol
LogP2.38
Rot. Bonds6

About N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide

N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (PubChem CID 91176664) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
PubChem CID91176664
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC NameN-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
SMILESN#Cc1ccc(Cn2cncc2CC(=O)N[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C24H23N5O2/c25-13-18-6-8-19(9-7-18)15-29-17-26-14-22(29)12-23(30)27-21-10-11-28(16-21)24(31)20-4-2-1-3-5-20/h1-9,14,17,21H,10-12,15-16H2,(H,27,30)/t21-/m0/s1
InChIKeyZIHKUVLIAFJRDD-NRFANRHFSA-N
XLogP2.38
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The IUPAC name of N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide (CID 91176664) is N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The canonical SMILES for N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is N#Cc1ccc(Cn2cncc2CC(=O)N[C@H]2CCN(C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
The InChIKey is ZIHKUVLIAFJRDD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N5O2/c25-13-18-6-8-19(9-7-18)15-29-17-26-14-22(29)12-23(30)27-21-10-11-28(16-21)24(31)20-4-2-1-3-5-20/h1-9,14,17,21H,10-12,15-16H2,(H,27,30)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide?
N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzoylpyrrolidin-3-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide is sourced from PubChem (CID 91176664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).