(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C26H24FN3O — CID 7080350

IUPAC(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3F)CC2=O)c(C)c1
InChIInChI=1S/C26H24FN3O/c1-17-11-12-23(18(2)13-17)29-16-20(14-25(29)31)26-28-22-9-5-6-10-24(22)30(26)15-19-7-3-4-8-21(19)27/h3-13,20H,14-16H2,1-2H3/t20-/m0/s1
InChIKeyIXMAXZUGHGZTCS-FQEVSTJZSA-N
MW413.50 g/mol
LogP5.36
Rot. Bonds4

About (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 7080350) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID7080350
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3F)CC2=O)c(C)c1
InChIInChI=1S/C26H24FN3O/c1-17-11-12-23(18(2)13-17)29-16-20(14-25(29)31)26-28-22-9-5-6-10-24(22)30(26)15-19-7-3-4-8-21(19)27/h3-13,20H,14-16H2,1-2H3/t20-/m0/s1
InChIKeyIXMAXZUGHGZTCS-FQEVSTJZSA-N
XLogP5.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 4753766
4-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 18811104
4-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 18811110
1-(2,4-dimethylphenyl)-4-[1-(3-phenylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 2959864
(4R)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 7011264
1-(2-methylphenyl)-4-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17002642
(4R)-4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 7011738
(4R)-1-(2-chloro-5-methoxyphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40871186
(4S)-1-(4-methylphenyl)-4-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7011305
4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002914
4-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 17002887
4-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 3698723

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 7080350) is (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3F)CC2=O)c(C)c1.
What is the InChIKey of (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is IXMAXZUGHGZTCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-17-11-12-23(18(2)13-17)29-16-20(14-25(29)31)26-28-22-9-5-6-10-24(22)30(26)15-19-7-3-4-8-21(19)27/h3-13,20H,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 413.50 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,4-dimethylphenyl)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 7080350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).