3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide

C21H17F3N2O3S — CID 112815046

IUPAC3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2occc2CSc2ccccc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)13-25-19(27)14-6-8-16(9-7-14)26-20(28)18-15(10-11-29-18)12-30-17-4-2-1-3-5-17/h1-11H,12-13H2,(H,25,27)(H,26,28)
InChIKeyVQCBZDCETYLFSA-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.12
Rot. Bonds7

About 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide

3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 112815046) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID112815046
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2occc2CSc2ccccc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)13-25-19(27)14-6-8-16(9-7-14)26-20(28)18-15(10-11-29-18)12-30-17-4-2-1-3-5-17/h1-11H,12-13H2,(H,25,27)(H,26,28)
InChIKeyVQCBZDCETYLFSA-UHFFFAOYSA-N
XLogP5.12
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl]pyridine-4-carboxamide
CID 78861185
N-[3-(dimethylcarbamoyl)phenyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 134046258
N'-(4-bromobenzoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78829710
3-(phenylsulfanylmethyl)-N-[4-(propylsulfamoyl)phenyl]furan-2-carboxamide
CID 78847919
4-[[2-(4-phenylphenyl)acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46803416
N'-(2-methylpropanoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78830024
N-(3-hydroxybutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 111433757
N-(3-aminobutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide;hydrochloride
CID 119497428
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 112803797
N-[3-(furan-2-ylmethoxymethyl)phenyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78891799
N-[[3-(methylcarbamoyl)phenyl]methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78853234

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide (CID 112815046) is 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide is O=C(NCC(F)(F)F)c1ccc(NC(=O)c2occc2CSc2ccccc2)cc1.
What is the InChIKey of 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is VQCBZDCETYLFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)13-25-19(27)14-6-8-16(9-7-14)26-20(28)18-15(10-11-29-18)12-30-17-4-2-1-3-5-17/h1-11H,12-13H2,(H,25,27)(H,26,28).
What are the key properties of 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide?
3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 112815046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).