4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

C22H30F3N3O3S — CID 25094607

IUPAC4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1
InChIInChI=1S/C22H30F3N3O3S/c1-21(2,3)20-26-18-13-17(32(30,31)12-4-9-22(23,24)25)5-6-19(18)28(20)14-16-7-10-27(15-29)11-8-16/h5-6,13,15-16H,4,7-12,14H2,1-3H3
InChIKeyLFAUVYPVNHRQIG-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.32
Rot. Bonds7

About 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 25094607) has the molecular formula C22H30F3N3O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID25094607
Molecular FormulaC22H30F3N3O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1
InChIInChI=1S/C22H30F3N3O3S/c1-21(2,3)20-26-18-13-17(32(30,31)12-4-9-22(23,24)25)5-6-19(18)28(20)14-16-7-10-27(15-29)11-8-16/h5-6,13,15-16H,4,7-12,14H2,1-3H3
InChIKeyLFAUVYPVNHRQIG-UHFFFAOYSA-N
XLogP4.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-(1-(2-(dimethylamino)ethyl)-2-neopentyl-1H-benzo[d]imidazol-5-ylsulfonyl)azetidin-1-yl)ethanol
CID 46852212
(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
2-Tert-butyl-1-(oxan-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 44449322
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 44449662
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
1-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1h-benzimidazol-5-yl]sulfonyl}cyclopropanecarboxamide
CID 57708174
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
4-[[2-Tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonylmethyl]benzonitrile
CID 44449255
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(2-methylbutyl)benzimidazole
CID 90654968

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (CID 25094607) is 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCN(C=O)CC1.
What is the InChIKey of 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is LFAUVYPVNHRQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3S/c1-21(2,3)20-26-18-13-17(32(30,31)12-4-9-22(23,24)25)5-6-19(18)28(20)14-16-7-10-27(15-29)11-8-16/h5-6,13,15-16H,4,7-12,14H2,1-3H3.
What are the key properties of 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 473.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 25094607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).