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'}

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Related Compounds

N-(4-fluorophenyl)-6-[(2-hydroxyphenyl)methylsulfanyl]pyridine-3-carboxamide
CID 46897256
[2-[[5-[(4-Hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 91937331
2-(cyanomethylsulfanyl)-N-[2-(4-phenoxyphenyl)ethyl]pyridine-3-carboxamide
CID 45488255
2-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 46897449
3-[[5-[(4-Fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 46897450
N-(4-fluorophenyl)-6-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897258
[2-[[5-[(4-Fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 59446410
2-[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2371853
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 24236176
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
N-(5-fluoro-2-pyridinyl)-6-[(2-hydroxyphenyl)methylsulfinyl]pyridine-3-carboxamide
CID 91937339
3-Pyridinecarboxamide, N-(2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)hexyl)-
CID 3021217

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).