2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide

C23H23F3N3O2PS — CID 177378276

IUPAC2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccccn1)c1ccccn1
InChIInChI=1S/C23H23F3N3O2PS/c1-22(2,32(31,19-11-5-7-13-27-19)20-12-6-8-14-28-20)21(30)29-15-16-33-18-10-4-3-9-17(18)23(24,25)26/h3-14H,15-16H2,1-2H3,(H,29,30)
InChIKeyPHBUDQKEDHTXBM-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.50
Rot. Bonds8

About 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide

2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide (PubChem CID 177378276) has the molecular formula C23H23F3N3O2PS and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide.

Molecular Properties

Compound Name2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
PubChem CID177378276
Molecular FormulaC23H23F3N3O2PS
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccccn1)c1ccccn1
InChIInChI=1S/C23H23F3N3O2PS/c1-22(2,32(31,19-11-5-7-13-27-19)20-12-6-8-14-28-20)21(30)29-15-16-33-18-10-4-3-9-17(18)23(24,25)26/h3-14H,15-16H2,1-2H3,(H,29,30)
InChIKeyPHBUDQKEDHTXBM-UHFFFAOYSA-N
XLogP4.50
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
3-(phenylthio)-N-(3-pyridinylmethyl)propanamide
CID 756072
N-Pyridin-3-ylmethyl-2-p-tolylsulfanyl-propionamide
CID 2947603
3-[(2-fluorobenzyl)thio]-N-(pyridin-3-ylmethyl)propanamide
CID 5053731
2-methyl-N-(3-phenylpropyl)-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropanamide
CID 57388955
2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
CID 171936241
2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropanamide
CID 88544963
N-Pyridin-3-ylmethyl-2-p-tolylsulfanyl-acetamide
CID 816108
3-[(4-methylphenyl)thio]-N-(4-pyridinylmethyl)propanamide
CID 951570
2-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 2279899
2-(4-methylphenylthio)-N-(4-pyridylmethyl)propanamide
CID 2948701
2-methyl-N-(2-phenylsulfanylethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropanamide
CID 2801234

Frequently Asked Questions

What is the IUPAC name of 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
The IUPAC name of 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide (CID 177378276) is 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide.
What is the SMILES notation for 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
The canonical SMILES for 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide is CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccccn1)c1ccccn1.
What is the InChIKey of 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
The InChIKey is PHBUDQKEDHTXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N3O2PS/c1-22(2,32(31,19-11-5-7-13-27-19)20-12-6-8-14-28-20)21(30)29-15-16-33-18-10-4-3-9-17(18)23(24,25)26/h3-14H,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide has a molecular weight of 493.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dipyridin-2-ylphosphoryl-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide is sourced from PubChem (CID 177378276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).