N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide

C22H20F2N2O2S — CID 67521767

IUPACN-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1O)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O2S/c23-17-8-5-15(6-9-17)3-2-12-29-22-19(4-1-11-25-22)21(28)26-14-16-7-10-18(24)13-20(16)27/h1,4-11,13,27H,2-3,12,14H2,(H,26,28)
InChIKeyDNIAXCOUQWVDLP-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.72
Rot. Bonds8

About N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide

N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide (PubChem CID 67521767) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
PubChem CID67521767
Molecular FormulaC22H20F2N2O2S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC NameN-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1O)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O2S/c23-17-8-5-15(6-9-17)3-2-12-29-22-19(4-1-11-25-22)21(28)26-14-16-7-10-18(24)13-20(16)27/h1,4-11,13,27H,2-3,12,14H2,(H,26,28)
InChIKeyDNIAXCOUQWVDLP-UHFFFAOYSA-N
XLogP4.72
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide (CID 67521767) is N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide is O=C(NCc1ccc(F)cc1O)c1cccnc1SCCCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
The InChIKey is DNIAXCOUQWVDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c23-17-8-5-15(6-9-17)3-2-12-29-22-19(4-1-11-25-22)21(28)26-14-16-7-10-18(24)13-20(16)27/h1,4-11,13,27H,2-3,12,14H2,(H,26,28).
What are the key properties of N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide?
N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-hydroxyphenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 67521767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).