3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

C23H22F3NO2S — CID 4255361

IUPAC3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C23H22F3NO2S/c24-23(25,26)15-7-6-8-16(13-15)27-22(28)21-19(14-30-17-9-2-1-3-10-17)18-11-4-5-12-20(18)29-21/h4-8,11-13,17H,1-3,9-10,14H2,(H,27,28)
InChIKeyPXLIPYUOBVJYGD-UHFFFAOYSA-N
MW433.50 g/mol
LogP7.27
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 4255361) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID4255361
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C23H22F3NO2S/c24-23(25,26)15-7-6-8-16(13-15)27-22(28)21-19(14-30-17-9-2-1-3-10-17)18-11-4-5-12-20(18)29-21/h4-8,11-13,17H,1-3,9-10,14H2,(H,27,28)
InChIKeyPXLIPYUOBVJYGD-UHFFFAOYSA-N
XLogP7.27
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1-benzofuran-2-carboxamide
CID 55880729
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 16575217
3-(cyclohexylsulfanylmethyl)-N-[2-(furan-2-carbonylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55549464
3-(cyclohexylsulfanylmethyl)-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 2428273

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (CID 4255361) is 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is PXLIPYUOBVJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c24-23(25,26)15-7-6-8-16(13-15)27-22(28)21-19(14-30-17-9-2-1-3-10-17)18-11-4-5-12-20(18)29-21/h4-8,11-13,17H,1-3,9-10,14H2,(H,27,28).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4255361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).