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

C23H22F3N3O5S — CID 3294299

IUPACN-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)ccc2O)n1
InChIInChI=1S/C23H22F3N3O5S/c1-14-9-10-18(30)17(12-14)27-21(31)8-5-11-35(32,33)22-28-16(13-20(29-22)23(24,25)26)15-6-3-4-7-19(15)34-2/h3-4,6-7,9-10,12-13,30H,5,8,11H2,1-2H3,(H,27,31)
InChIKeyMZPBKCISZUZYTN-UHFFFAOYSA-N
MW509.51 g/mol
LogP4.38
Rot. Bonds8

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

N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3294299) has the molecular formula C23H22F3N3O5S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3294299
Molecular FormulaC23H22F3N3O5S
Molecular Weight509.51 g/mol
Exact Mass509.12
IUPAC NameN-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)ccc2O)n1
InChIInChI=1S/C23H22F3N3O5S/c1-14-9-10-18(30)17(12-14)27-21(31)8-5-11-35(32,33)22-28-16(13-20(29-22)23(24,25)26)15-6-3-4-7-19(15)34-2/h3-4,6-7,9-10,12-13,30H,5,8,11H2,1-2H3,(H,27,31)
InChIKeyMZPBKCISZUZYTN-UHFFFAOYSA-N
XLogP4.38
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3294299) is N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)ccc2O)n1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is MZPBKCISZUZYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5S/c1-14-9-10-18(30)17(12-14)27-21(31)8-5-11-35(32,33)22-28-16(13-20(29-22)23(24,25)26)15-6-3-4-7-19(15)34-2/h3-4,6-7,9-10,12-13,30H,5,8,11H2,1-2H3,(H,27,31).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 509.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3294299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).