2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde

C28H27FN2O3S — CID 123304218

IUPAC2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC=O)CC5)cc4)cc3F)[nH]c2c1
InChIInChI=1S/C28H27FN2O3S/c1-35(33,34)23-11-13-26-27(17-23)31-28(30-26)24-12-10-22(16-25(24)29)21-8-6-20(7-9-21)19-4-2-18(3-5-19)14-15-32/h6-13,15-19H,2-5,14H2,1H3,(H,30,31)
InChIKeyIYKACXKPCHLNEN-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.30
Rot. Bonds6

About 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde

2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde (PubChem CID 123304218) has the molecular formula C28H27FN2O3S and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde
PubChem CID123304218
Molecular FormulaC28H27FN2O3S
Molecular Weight490.60 g/mol
Exact Mass490.17
IUPAC Name2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC=O)CC5)cc4)cc3F)[nH]c2c1
InChIInChI=1S/C28H27FN2O3S/c1-35(33,34)23-11-13-26-27(17-23)31-28(30-26)24-12-10-22(16-25(24)29)21-8-6-20(7-9-21)19-4-2-18(3-5-19)14-15-32/h6-13,15-19H,2-5,14H2,1H3,(H,30,31)
InChIKeyIYKACXKPCHLNEN-UHFFFAOYSA-N
XLogP6.30
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 123652870
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 107793623
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenol
CID 136751588
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 75391029
2-(2-bromo-4-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069158
5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 62069000
2-[4-[4-[4-(5,6-difluoro-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetic acid
CID 56959512
2-[4-[4-[3-chloro-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
CID 56959652
2-(3-chloro-2-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 81265420
2-(3,4-dichlorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067790
2-[4-[4-[3-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cycloheptyl]acetic acid
CID 123224973
2-[4-[4-[4-(6-fluoro-5-prop-1-enyl-1H-benzimidazol-2-yl)phenyl]phenyl]cycloheptyl]acetic acid
CID 123585785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde?
The IUPAC name of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde (CID 123304218) is 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde is CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(C5CCC(CC=O)CC5)cc4)cc3F)[nH]c2c1.
What is the InChIKey of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde?
The InChIKey is IYKACXKPCHLNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3S/c1-35(33,34)23-11-13-26-27(17-23)31-28(30-26)24-12-10-22(16-25(24)29)21-8-6-20(7-9-21)19-4-2-18(3-5-19)14-15-32/h6-13,15-19H,2-5,14H2,1H3,(H,30,31).
What are the key properties of 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde?
2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde has a molecular weight of 490.60 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)phenyl]phenyl]cyclohexyl]acetaldehyde is sourced from PubChem (CID 123304218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).