4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide

C25H28FIN4O — CID 68793503

IUPAC4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide
SMILESCc1nc2cc(F)ccc2n1Cc1ccc(C(=O)N(C)C2CCN(C3(I)CCC3)C2)cc1
InChIInChI=1S/C25H28FIN4O/c1-17-28-22-14-20(26)8-9-23(22)31(17)15-18-4-6-19(7-5-18)24(32)29(2)21-10-13-30(16-21)25(27)11-3-12-25/h4-9,14,21H,3,10-13,15-16H2,1-2H3
InChIKeyWVVWKSXVTXAEFJ-UHFFFAOYSA-N
MW546.43 g/mol
LogP4.99
Rot. Bonds5

About 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide

4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide (PubChem CID 68793503) has the molecular formula C25H28FIN4O and a molecular weight of 546.43 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide
PubChem CID68793503
Molecular FormulaC25H28FIN4O
Molecular Weight546.43 g/mol
Exact Mass546.13
IUPAC Name4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide
SMILESCc1nc2cc(F)ccc2n1Cc1ccc(C(=O)N(C)C2CCN(C3(I)CCC3)C2)cc1
InChIInChI=1S/C25H28FIN4O/c1-17-28-22-14-20(26)8-9-23(22)31(17)15-18-4-6-19(7-5-18)24(32)29(2)21-10-13-30(16-21)25(27)11-3-12-25/h4-9,14,21H,3,10-13,15-16H2,1-2H3
InChIKeyWVVWKSXVTXAEFJ-UHFFFAOYSA-N
XLogP4.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide (CID 68793503) is 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide is Cc1nc2cc(F)ccc2n1Cc1ccc(C(=O)N(C)C2CCN(C3(I)CCC3)C2)cc1.
What is the InChIKey of 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide?
The InChIKey is WVVWKSXVTXAEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FIN4O/c1-17-28-22-14-20(26)8-9-23(22)31(17)15-18-4-6-19(7-5-18)24(32)29(2)21-10-13-30(16-21)25(27)11-3-12-25/h4-9,14,21H,3,10-13,15-16H2,1-2H3.
What are the key properties of 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide?
4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide has a molecular weight of 546.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-[1-(1-iodocyclobutyl)pyrrolidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 68793503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).