(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

C28H28FN3O3 — CID 40814113

IUPAC(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C28H28FN3O3/c1-34-25-10-4-5-11-26(25)35-17-7-6-16-31-24-9-3-2-8-23(24)30-28(31)20-18-27(33)32(19-20)22-14-12-21(29)13-15-22/h2-5,8-15,20H,6-7,16-19H2,1H3/t20-/m0/s1
InChIKeyOEEJBUQXKQXEBV-FQEVSTJZSA-N
MW473.55 g/mol
LogP5.56
Rot. Bonds9

About (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one

(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40814113) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40814113
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21
InChIInChI=1S/C28H28FN3O3/c1-34-25-10-4-5-11-26(25)35-17-7-6-16-31-24-9-3-2-8-23(24)30-28(31)20-18-27(33)32(19-20)22-14-12-21(29)13-15-22/h2-5,8-15,20H,6-7,16-19H2,1H3/t20-/m0/s1
InChIKeyOEEJBUQXKQXEBV-FQEVSTJZSA-N
XLogP5.56
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 3160034
1-(4-ethylphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004899
(4R)-4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814109
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17004627
1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753786
(4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813538
1-(4-fluorophenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889144
1-(4-butylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005116
(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814857
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975
1-(4-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 18889124
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40814113) is (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccccc1OCCCCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is OEEJBUQXKQXEBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-34-25-10-4-5-11-26(25)35-17-7-6-16-31-24-9-3-2-8-23(24)30-28(31)20-18-27(33)32(19-20)22-14-12-21(29)13-15-22/h2-5,8-15,20H,6-7,16-19H2,1H3/t20-/m0/s1.
What are the key properties of (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 473.55 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40814113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).