N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C23H19F3N2OS — CID 55881981

IUPACN-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCN(C(=O)C=Cc1ccc(SC(F)(F)F)cc1)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C23H19F3N2OS/c1-28(22(18-7-3-2-4-8-18)20-9-5-6-16-27-20)21(29)15-12-17-10-13-19(14-11-17)30-23(24,25)26/h2-16,22H,1H3
InChIKeyPXIXJHBNWYPJPS-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.95
Rot. Bonds6

About N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 55881981) has the molecular formula C23H19F3N2OS and a molecular weight of 428.48 g/mol. Its IUPAC name is N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID55881981
Molecular FormulaC23H19F3N2OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC NameN-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESCN(C(=O)C=Cc1ccc(SC(F)(F)F)cc1)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C23H19F3N2OS/c1-28(22(18-7-3-2-4-8-18)20-9-5-6-16-27-20)21(29)15-12-17-10-13-19(14-11-17)30-23(24,25)26/h2-16,22H,1H3
InChIKeyPXIXJHBNWYPJPS-UHFFFAOYSA-N
XLogP5.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 55881981) is N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is CN(C(=O)C=Cc1ccc(SC(F)(F)F)cc1)C(c1ccccc1)c1ccccn1.
What is the InChIKey of N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is PXIXJHBNWYPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS/c1-28(22(18-7-3-2-4-8-18)20-9-5-6-16-27-20)21(29)15-12-17-10-13-19(14-11-17)30-23(24,25)26/h2-16,22H,1H3.
What are the key properties of N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 428.48 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[phenyl(pyridin-2-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55881981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).