3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide

C17H17F3N2OS — CID 4600026

IUPAC3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2OS/c18-17(19,20)14-6-1-2-7-15(14)22-16(23)9-12-24-11-8-13-5-3-4-10-21-13/h1-7,10H,8-9,11-12H2,(H,22,23)
InChIKeyVFHQICKFRJSTFR-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.40
Rot. Bonds7

About 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide

3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 4600026) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID4600026
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCSCCc1ccccn1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2OS/c18-17(19,20)14-6-1-2-7-15(14)22-16(23)9-12-24-11-8-13-5-3-4-10-21-13/h1-7,10H,8-9,11-12H2,(H,22,23)
InChIKeyVFHQICKFRJSTFR-UHFFFAOYSA-N
XLogP4.40
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide (CID 4600026) is 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide is O=C(CCSCCc1ccccn1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VFHQICKFRJSTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c18-17(19,20)14-6-1-2-7-15(14)22-16(23)9-12-24-11-8-13-5-3-4-10-21-13/h1-7,10H,8-9,11-12H2,(H,22,23).
What are the key properties of 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide?
3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 354.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 4600026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).