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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Related Compounds

N-(1-cyclopentylpiperidin-4-yl)-4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-methylbenzamide;4-[(5-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide
CID 68740089
4-[(6-fluoro-2-methylbenzimidazol-1-yl)methyl]-N-methyl-N-(1-propan-2-ylpyrrolidin-3-yl)benzamide
CID 68737817
N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-N-methylbenzamide
CID 25119560
N-methyl-4-[(2-methylbenzimidazol-1-yl)methyl]-N-piperidin-3-ylbenzamide
CID 69248313
1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 143827990
[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid
CID 155205659
1-[(4-fluorophenyl)methyl]-2-[(2S)-1-propanoylpyrrolidin-2-yl]benzimidazole-5-carboxylic acid
CID 11921875
2-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165516
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
N-cyclopentyl-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 46772901
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453

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).