N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C22H20F3N3O3S — CID 1166596

IUPACN-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)ccc3O)n2)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-13-3-8-18(29)17(11-13)26-20(30)9-10-32-21-27-16(12-19(28-21)22(23,24)25)14-4-6-15(31-2)7-5-14/h3-8,11-12,29H,9-10H2,1-2H3,(H,26,30)
InChIKeyIBAFKLIUWAJKPP-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.31
Rot. Bonds7

About N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1166596) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1166596
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC NameN-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)ccc3O)n2)cc1
InChIInChI=1S/C22H20F3N3O3S/c1-13-3-8-18(29)17(11-13)26-20(30)9-10-32-21-27-16(12-19(28-21)22(23,24)25)14-4-6-15(31-2)7-5-14/h3-8,11-12,29H,9-10H2,1-2H3,(H,26,30)
InChIKeyIBAFKLIUWAJKPP-UHFFFAOYSA-N
XLogP5.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1166596) is N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)ccc3O)n2)cc1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is IBAFKLIUWAJKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-13-3-8-18(29)17(11-13)26-20(30)9-10-32-21-27-16(12-19(28-21)22(23,24)25)14-4-6-15(31-2)7-5-14/h3-8,11-12,29H,9-10H2,1-2H3,(H,26,30).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 463.48 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1166596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).