N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C22H19BrF3N3O5S — CID 3294298

IUPACN-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Br)ccc2O)n1
InChIInChI=1S/C22H19BrF3N3O5S/c1-34-18-6-3-2-5-14(18)15-12-19(22(24,25)26)29-21(28-15)35(32,33)10-4-7-20(31)27-16-11-13(23)8-9-17(16)30/h2-3,5-6,8-9,11-12,30H,4,7,10H2,1H3,(H,27,31)
InChIKeyUAIUBZPSICDHER-UHFFFAOYSA-N
MW574.38 g/mol
LogP4.83
Rot. Bonds8

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

N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3294298) has the molecular formula C22H19BrF3N3O5S and a molecular weight of 574.38 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3294298
Molecular FormulaC22H19BrF3N3O5S
Molecular Weight574.38 g/mol
Exact Mass573.02
IUPAC NameN-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Br)ccc2O)n1
InChIInChI=1S/C22H19BrF3N3O5S/c1-34-18-6-3-2-5-14(18)15-12-19(22(24,25)26)29-21(28-15)35(32,33)10-4-7-20(31)27-16-11-13(23)8-9-17(16)30/h2-3,5-6,8-9,11-12,30H,4,7,10H2,1H3,(H,27,31)
InChIKeyUAIUBZPSICDHER-UHFFFAOYSA-N
XLogP4.83
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.38
LogP ≤ 54.83
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-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3294298) is N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(Br)ccc2O)n1.
What is the InChIKey of N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is UAIUBZPSICDHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O5S/c1-34-18-6-3-2-5-14(18)15-12-19(22(24,25)26)29-21(28-15)35(32,33)10-4-7-20(31)27-16-11-13(23)8-9-17(16)30/h2-3,5-6,8-9,11-12,30H,4,7,10H2,1H3,(H,27,31).
What are the key properties of N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 574.38 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3294298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).