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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Related Compounds

(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
CID 15049708
[4-[(4-Methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 796448
1-(2,6-Difluoro-benzyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-5-(4-methylsulfanyl-phenyl)-1H-pyrimidine-2,4-dione
CID 11168634
2-[cyclopropyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]-N-methyl-N-(2-methylphenyl)-2-pyridin-3-ylacetamide
CID 168293097
3-(4-methylphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 1085602
2-(4-Methylsulfanylphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
CID 5180035
7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44586120
4-methyl-2-oxo-3-[(4-phenylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 46943549
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-ethylsulfanyl-3-pyridinyl)prop-2-enamide
CID 13957047
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(4-pyridinylthio)acetamide
CID 24791399

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).