N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H19F3N4OS — CID 166632333

IUPACN-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3cccc(C)c3)n2)c1
InChIInChI=1S/C22H19F3N4OS/c1-3-20(30)27-17-9-5-8-16(11-17)26-19-12-18(22(23,24)25)28-21(29-19)31-13-15-7-4-6-14(2)10-15/h3-12H,1,13H2,2H3,(H,27,30)(H,26,28,29)
InChIKeyIYXMTRFTHJVJQO-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.96
Rot. Bonds7

About N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 166632333) has the molecular formula C22H19F3N4OS and a molecular weight of 444.48 g/mol. Its IUPAC name is N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID166632333
Molecular FormulaC22H19F3N4OS
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC NameN-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3cccc(C)c3)n2)c1
InChIInChI=1S/C22H19F3N4OS/c1-3-20(30)27-17-9-5-8-16(11-17)26-19-12-18(22(23,24)25)28-21(29-19)31-13-15-7-4-6-14(2)10-15/h3-12H,1,13H2,2H3,(H,27,30)(H,26,28,29)
InChIKeyIYXMTRFTHJVJQO-UHFFFAOYSA-N
XLogP5.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 166632333) is N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3cccc(C)c3)n2)c1.
What is the InChIKey of N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is IYXMTRFTHJVJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4OS/c1-3-20(30)27-17-9-5-8-16(11-17)26-19-12-18(22(23,24)25)28-21(29-19)31-13-15-7-4-6-14(2)10-15/h3-12H,1,13H2,2H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 444.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166632333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).