2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C21H19F4N3O3S2 — CID 118708168

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccsc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H19F4N3O3S2/c1-12(13-3-5-17(16(22)9-13)28-33(2,30)31)20(29)26-10-14-4-6-18(21(23,24)25)27-19(14)15-7-8-32-11-15/h3-9,11-12,28H,10H2,1-2H3,(H,26,29)
InChIKeyWEUDJJMOAGYQGO-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.76
Rot. Bonds7

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 118708168) has the molecular formula C21H19F4N3O3S2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID118708168
Molecular FormulaC21H19F4N3O3S2
Molecular Weight501.53 g/mol
Exact Mass501.08
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccsc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H19F4N3O3S2/c1-12(13-3-5-17(16(22)9-13)28-33(2,30)31)20(29)26-10-14-4-6-18(21(23,24)25)27-19(14)15-7-8-32-11-15/h3-9,11-12,28H,10H2,1-2H3,(H,26,29)
InChIKeyWEUDJJMOAGYQGO-UHFFFAOYSA-N
XLogP4.76
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 118708168) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccsc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is WEUDJJMOAGYQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3S2/c1-12(13-3-5-17(16(22)9-13)28-33(2,30)31)20(29)26-10-14-4-6-18(21(23,24)25)27-19(14)15-7-8-32-11-15/h3-9,11-12,28H,10H2,1-2H3,(H,26,29).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 501.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118708168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).