(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

C28H28FN3O2 — CID 40814857

IUPAC(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1
InChIInChI=1S/C28H28FN3O2/c1-19-8-13-26(20(2)16-19)34-15-5-14-31-25-7-4-3-6-24(25)30-28(31)21-17-27(33)32(18-21)23-11-9-22(29)10-12-23/h3-4,6-13,16,21H,5,14-15,17-18H2,1-2H3/t21-/m0/s1
InChIKeySZZTXGFDDYCBJC-NRFANRHFSA-N
MW457.55 g/mol
LogP5.78
Rot. Bonds7

About (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 40814857) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID40814857
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1
InChIInChI=1S/C28H28FN3O2/c1-19-8-13-26(20(2)16-19)34-15-5-14-31-25-7-4-3-6-24(25)30-28(31)21-17-27(33)32(18-21)23-11-9-22(29)10-12-23/h3-4,6-13,16,21H,5,14-15,17-18H2,1-2H3/t21-/m0/s1
InChIKeySZZTXGFDDYCBJC-NRFANRHFSA-N
XLogP5.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 17004866
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17004627
(4R)-1-(3-chlorophenyl)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775488
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073
1-(4-fluorophenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889144
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538411
(4S)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7538413
(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814113
4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 18889384
1-cyclopropyl-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16965117
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
(4R)-4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814109

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 40814857) is (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c(C)c1.
What is the InChIKey of (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is SZZTXGFDDYCBJC-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-19-8-13-26(20(2)16-19)34-15-5-14-31-25-7-4-3-6-24(25)30-28(31)21-17-27(33)32(18-21)23-11-9-22(29)10-12-23/h3-4,6-13,16,21H,5,14-15,17-18H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 457.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 40814857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).