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

C24H23F4N3O4S — CID 58873778

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCc1ccc(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C24H23F4N3O4S/c1-14-4-8-18(9-5-14)35-23-17(7-11-21(30-23)24(26,27)28)13-29-22(32)15(2)16-6-10-20(19(25)12-16)31-36(3,33)34/h4-12,15,31H,13H2,1-3H3,(H,29,32)
InChIKeyVVYZUYBPNMTXBD-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.13
Rot. Bonds8

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873778) has the molecular formula C24H23F4N3O4S and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873778
Molecular FormulaC24H23F4N3O4S
Molecular Weight525.52 g/mol
Exact Mass525.13
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCc1ccc(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C24H23F4N3O4S/c1-14-4-8-18(9-5-14)35-23-17(7-11-21(30-23)24(26,27)28)13-29-22(32)15(2)16-6-10-20(19(25)12-16)31-36(3,33)34/h4-12,15,31H,13H2,1-3H3,(H,29,32)
InChIKeyVVYZUYBPNMTXBD-UHFFFAOYSA-N
XLogP5.13
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.13
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-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873778) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is Cc1ccc(Oc2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is VVYZUYBPNMTXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O4S/c1-14-4-8-18(9-5-14)35-23-17(7-11-21(30-23)24(26,27)28)13-29-22(32)15(2)16-6-10-20(19(25)12-16)31-36(3,33)34/h4-12,15,31H,13H2,1-3H3,(H,29,32).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 525.52 g/mol, XLogP of 5.13, 8 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-(4-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).