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

C23H22F4N4O4S — CID 58873257

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H22F4N4O4S/c1-14(16-5-7-19(18(24)10-16)31-36(2,33)34)21(32)29-12-17-6-8-20(23(25,26)27)30-22(17)35-13-15-4-3-9-28-11-15/h3-11,14,31H,12-13H2,1-2H3,(H,29,32)
InChIKeyHELSETHSRJBAEC-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.00
Rot. Bonds9

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873257) has the molecular formula C23H22F4N4O4S and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873257
Molecular FormulaC23H22F4N4O4S
Molecular Weight526.51 g/mol
Exact Mass526.13
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H22F4N4O4S/c1-14(16-5-7-19(18(24)10-16)31-36(2,33)34)21(32)29-12-17-6-8-20(23(25,26)27)30-22(17)35-13-15-4-3-9-28-11-15/h3-11,14,31H,12-13H2,1-2H3,(H,29,32)
InChIKeyHELSETHSRJBAEC-UHFFFAOYSA-N
XLogP4.00
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873257) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1OCc1cccnc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is HELSETHSRJBAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4S/c1-14(16-5-7-19(18(24)10-16)31-36(2,33)34)21(32)29-12-17-6-8-20(23(25,26)27)30-22(17)35-13-15-4-3-9-28-11-15/h3-11,14,31H,12-13H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 526.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-3-ylmethoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).