N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C21H18F3N3O3S — CID 1166588

IUPACN-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-30-16-8-2-13(3-9-16)17-12-18(21(22,23)24)27-20(26-17)31-11-10-19(29)25-14-4-6-15(28)7-5-14/h2-9,12,28H,10-11H2,1H3,(H,25,29)
InChIKeyBOHICRUXCPLFCG-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.00
Rot. Bonds7

About N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166588) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166588
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C21H18F3N3O3S/c1-30-16-8-2-13(3-9-16)17-12-18(21(22,23)24)27-20(26-17)31-11-10-19(29)25-14-4-6-15(28)7-5-14/h2-9,12,28H,10-11H2,1H3,(H,25,29)
InChIKeyBOHICRUXCPLFCG-UHFFFAOYSA-N
XLogP5.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166588) is N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is BOHICRUXCPLFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-30-16-8-2-13(3-9-16)17-12-18(21(22,23)24)27-20(26-17)31-11-10-19(29)25-14-4-6-15(28)7-5-14/h2-9,12,28H,10-11H2,1H3,(H,25,29).
What are the key properties of N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 449.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).