3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide

C22H17F3N2O4S — CID 70979571

IUPAC3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)31-19-5-1-2-6-20(19)32(29,30)18-10-7-17(8-11-18)15-27-21(28)12-9-16-4-3-13-26-14-16/h1-14H,15H2,(H,27,28)
InChIKeyMLKGNDDACYPVLU-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.14
Rot. Bonds7

About 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide

3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide (PubChem CID 70979571) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide
PubChem CID70979571
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)31-19-5-1-2-6-20(19)32(29,30)18-10-7-17(8-11-18)15-27-21(28)12-9-16-4-3-13-26-14-16/h1-14H,15H2,(H,27,28)
InChIKeyMLKGNDDACYPVLU-UHFFFAOYSA-N
XLogP4.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
(E)-N-[(4-morpholin-4-ylphenyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51092491
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzamide
CID 33097751
N-[4-[(4-methyl-3-pyridinyl)sulfonyl]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 123684252
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
(E)-N-[5-[4-(phenylsulfamoyl)phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155540057

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide?
The IUPAC name of 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide (CID 70979571) is 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide is O=C(C=Cc1cccnc1)NCc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide?
The InChIKey is MLKGNDDACYPVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)31-19-5-1-2-6-20(19)32(29,30)18-10-7-17(8-11-18)15-27-21(28)12-9-16-4-3-13-26-14-16/h1-14H,15H2,(H,27,28).
What are the key properties of 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide?
3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide has a molecular weight of 462.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-N-[[4-[2-(trifluoromethoxy)phenyl]sulfonylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 70979571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).