(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

C22H21Cl2N3O — CID 40688721

IUPAC(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H]2CC2(Cl)Cl)CC1=O
InChIInChI=1S/C22H21Cl2N3O/c1-14-6-2-4-8-18(14)26-12-15(10-20(26)28)21-25-17-7-3-5-9-19(17)27(21)13-16-11-22(16,23)24/h2-9,15-16H,10-13H2,1H3/t15-,16+/m1/s1
InChIKeyFMARQULHVSDQAA-CVEARBPZSA-N
MW414.34 g/mol
LogP5.06
Rot. Bonds4

About (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one

(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (PubChem CID 40688721) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
PubChem CID40688721
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
SMILESCc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H]2CC2(Cl)Cl)CC1=O
InChIInChI=1S/C22H21Cl2N3O/c1-14-6-2-4-8-18(14)26-12-15(10-20(26)28)21-25-17-7-3-5-9-19(17)27(21)13-16-11-22(16,23)24/h2-9,15-16H,10-13H2,1H3/t15-,16+/m1/s1
InChIKeyFMARQULHVSDQAA-CVEARBPZSA-N
XLogP5.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethylbenzimidazol-2-yl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 4293513
(4S)-4-[1-[[(1R)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 40634361
4-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 3737057
(4S)-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 25338479
(4R)-4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7011738
(4R)-4-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 39116042
4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 4274079
(4R)-1-(2-methylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7011056
(4S)-1-(2-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010943
(4R)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179994
1-(2-methylphenyl)-4-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17002642
4-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 17002662

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one (CID 40688721) is (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is Cc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H]2CC2(Cl)Cl)CC1=O.
What is the InChIKey of (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
The InChIKey is FMARQULHVSDQAA-CVEARBPZSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-14-6-2-4-8-18(14)26-12-15(10-20(26)28)21-25-17-7-3-5-9-19(17)27(21)13-16-11-22(16,23)24/h2-9,15-16H,10-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one?
(4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one has a molecular weight of 414.34 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[[(1S)-2,2-dichlorocyclopropyl]methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40688721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).