2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole

C25H30F3N3O3S — CID 118945860

IUPAC2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(OCC(F)(F)F)nc3)ccc2n1CC1CCCCC1
InChIInChI=1S/C25H30F3N3O3S/c1-24(2,3)23-30-20-13-18(9-11-21(20)31(23)15-17-7-5-4-6-8-17)35(32,33)19-10-12-22(29-14-19)34-16-25(26,27)28/h9-14,17H,4-8,15-16H2,1-3H3
InChIKeyLDCHFMCGEBBKLG-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.08
Rot. Bonds6

About 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole

2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole (PubChem CID 118945860) has the molecular formula C25H30F3N3O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole
PubChem CID118945860
Molecular FormulaC25H30F3N3O3S
Molecular Weight509.59 g/mol
Exact Mass509.20
IUPAC Name2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(OCC(F)(F)F)nc3)ccc2n1CC1CCCCC1
InChIInChI=1S/C25H30F3N3O3S/c1-24(2,3)23-30-20-13-18(9-11-21(20)31(23)15-17-7-5-4-6-8-17)35(32,33)19-10-12-22(29-14-19)34-16-25(26,27)28/h9-14,17H,4-8,15-16H2,1-3H3
InChIKeyLDCHFMCGEBBKLG-UHFFFAOYSA-N
XLogP6.08
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole
CID 118945828
N-[[5-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]methyl]acetamide
CID 118945867
N-[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]acetamide
CID 118945803
6-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-methylpyridazin-3-one
CID 118945861
4-[3-[[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]propyl]morpholine
CID 118945878
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
2-tert-butyl-5-[(2-chloro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 24794677
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-1H-pyridin-2-one
CID 24794708
2-tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-2-ylmethyl)benzimidazole
CID 118945865
3-[[4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 58010580

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole?
The IUPAC name of 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole (CID 118945860) is 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole?
The canonical SMILES for 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(OCC(F)(F)F)nc3)ccc2n1CC1CCCCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole?
The InChIKey is LDCHFMCGEBBKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S/c1-24(2,3)23-30-20-13-18(9-11-21(20)31(23)15-17-7-5-4-6-8-17)35(32,33)19-10-12-22(29-14-19)34-16-25(26,27)28/h9-14,17H,4-8,15-16H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole?
2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole has a molecular weight of 509.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclohexylmethyl)-5-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]sulfonyl]benzimidazole is sourced from PubChem (CID 118945860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).