tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate

C35H47F2N3O5S — CID 166942538

IUPACtert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate
SMILESCCCC(F)(F)c1nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1CC1CCC(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H47F2N3O5S/c1-6-20-35(36,37)33-39-29-21-27(32(42)38-22-25-12-16-28(17-13-25)46(43,44)7-2)15-18-30(29)40(33)23-26-10-8-24(9-11-26)14-19-31(41)45-34(3,4)5/h12-13,15-18,21,24,26H,6-11,14,19-20,22-23H2,1-5H3,(H,38,42)
InChIKeyJPKCATVLTPVPHL-UHFFFAOYSA-N
MW659.84 g/mol
LogP7.58
Rot. Bonds13

About tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate

tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate (PubChem CID 166942538) has the molecular formula C35H47F2N3O5S and a molecular weight of 659.84 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate
PubChem CID166942538
Molecular FormulaC35H47F2N3O5S
Molecular Weight659.84 g/mol
Exact Mass659.32
IUPAC Nametert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate
SMILESCCCC(F)(F)c1nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1CC1CCC(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H47F2N3O5S/c1-6-20-35(36,37)33-39-29-21-27(32(42)38-22-25-12-16-28(17-13-25)46(43,44)7-2)15-18-30(29)40(33)23-26-10-8-24(9-11-26)14-19-31(41)45-34(3,4)5/h12-13,15-18,21,24,26H,6-11,14,19-20,22-23H2,1-5H3,(H,38,42)
InChIKeyJPKCATVLTPVPHL-UHFFFAOYSA-N
XLogP7.58
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate (CID 166942538) is tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate is CCCC(F)(F)c1nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1CC1CCC(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate?
The InChIKey is JPKCATVLTPVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2N3O5S/c1-6-20-35(36,37)33-39-29-21-27(32(42)38-22-25-12-16-28(17-13-25)46(43,44)7-2)15-18-30(29)40(33)23-26-10-8-24(9-11-26)14-19-31(41)45-34(3,4)5/h12-13,15-18,21,24,26H,6-11,14,19-20,22-23H2,1-5H3,(H,38,42).
What are the key properties of tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate?
tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate has a molecular weight of 659.84 g/mol, XLogP of 7.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[2-(1,1-difluorobutyl)-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]cyclohexyl]propanoate is sourced from PubChem (CID 166942538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).