5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one

C27H22F3N5O3S — CID 23551493

IUPAC5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
SMILES[C-]#[N+]CCCn1c(Cn2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c3cc(F)c(F)cc32)nc2cc(F)ccc21
InChIInChI=1S/C27H22F3N5O3S/c1-31-10-3-11-33-23-9-6-18(28)12-22(23)32-26(33)16-35-25-14-21(30)20(29)13-24(25)34(27(35)36)15-17-4-7-19(8-5-17)39(2,37)38/h4-9,12-14H,3,10-11,15-16H2,2H3
InChIKeyZUKIPHHHAXINPH-UHFFFAOYSA-N
MW553.57 g/mol
LogP4.38
Rot. Bonds8

About 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one

5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one (PubChem CID 23551493) has the molecular formula C27H22F3N5O3S and a molecular weight of 553.57 g/mol. Its IUPAC name is 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
PubChem CID23551493
Molecular FormulaC27H22F3N5O3S
Molecular Weight553.57 g/mol
Exact Mass553.14
IUPAC Name5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
SMILES[C-]#[N+]CCCn1c(Cn2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c3cc(F)c(F)cc32)nc2cc(F)ccc21
InChIInChI=1S/C27H22F3N5O3S/c1-31-10-3-11-33-23-9-6-18(28)12-22(23)32-26(33)16-35-25-14-21(30)20(29)13-24(25)34(27(35)36)15-17-4-7-19(8-5-17)39(2,37)38/h4-9,12-14H,3,10-11,15-16H2,2H3
InChIKeyZUKIPHHHAXINPH-UHFFFAOYSA-N
XLogP4.38
TPSA83.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole
CID 57003096
N-[4-[[3-[[5-fluoro-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]phenyl]methanesulfonamide
CID 18334914
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332049
2-[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82332299
[5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332052
5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
CID 72649108
1-[[5-fluoro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-6-methylquinoxalin-2-one
CID 159750900
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanamine
CID 82310602

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
The IUPAC name of 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one (CID 23551493) is 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one is [C-]#[N+]CCCn1c(Cn2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c3cc(F)c(F)cc32)nc2cc(F)ccc21.
What is the InChIKey of 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
The InChIKey is ZUKIPHHHAXINPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3S/c1-31-10-3-11-33-23-9-6-18(28)12-22(23)32-26(33)16-35-25-14-21(30)20(29)13-24(25)34(27(35)36)15-17-4-7-19(8-5-17)39(2,37)38/h4-9,12-14H,3,10-11,15-16H2,2H3.
What are the key properties of 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one has a molecular weight of 553.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one is sourced from PubChem (CID 23551493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).