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

C22H27F4N3O4S — CID 58873475

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H27F4N3O4S/c1-4-5-6-11-33-21-16(8-10-19(28-21)22(24,25)26)13-27-20(30)14(2)15-7-9-18(17(23)12-15)29-34(3,31)32/h7-10,12,14,29H,4-6,11,13H2,1-3H3,(H,27,30)
InChIKeyVINDVVXFEAXDEX-UHFFFAOYSA-N
MW505.53 g/mol
LogP4.60
Rot. Bonds11

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873475) has the molecular formula C22H27F4N3O4S and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873475
Molecular FormulaC22H27F4N3O4S
Molecular Weight505.53 g/mol
Exact Mass505.17
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H27F4N3O4S/c1-4-5-6-11-33-21-16(8-10-19(28-21)22(24,25)26)13-27-20(30)14(2)15-7-9-18(17(23)12-15)29-34(3,31)32/h7-10,12,14,29H,4-6,11,13H2,1-3H3,(H,27,30)
InChIKeyVINDVVXFEAXDEX-UHFFFAOYSA-N
XLogP4.60
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873475) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CCCCCOc1nc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is VINDVVXFEAXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N3O4S/c1-4-5-6-11-33-21-16(8-10-19(28-21)22(24,25)26)13-27-20(30)14(2)15-7-9-18(17(23)12-15)29-34(3,31)32/h7-10,12,14,29H,4-6,11,13H2,1-3H3,(H,27,30).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 505.53 g/mol, XLogP of 4.60, 11 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-pentoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).