N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C24H24F3N3O6S — CID 3442516

IUPACN-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C24H24F3N3O6S/c1-34-15-10-11-17(20(13-15)36-3)28-22(31)9-6-12-37(32,33)23-29-18(14-21(30-23)24(25,26)27)16-7-4-5-8-19(16)35-2/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,28,31)
InChIKeyOKOSJQKMKHFUNH-UHFFFAOYSA-N
MW539.53 g/mol
LogP4.38
Rot. Bonds10

About N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3442516) has the molecular formula C24H24F3N3O6S and a molecular weight of 539.53 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3442516
Molecular FormulaC24H24F3N3O6S
Molecular Weight539.53 g/mol
Exact Mass539.13
IUPAC NameN-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C24H24F3N3O6S/c1-34-15-10-11-17(20(13-15)36-3)28-22(31)9-6-12-37(32,33)23-29-18(14-21(30-23)24(25,26)27)16-7-4-5-8-19(16)35-2/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,28,31)
InChIKeyOKOSJQKMKHFUNH-UHFFFAOYSA-N
XLogP4.38
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3442516) is N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccccc3OC)cc(C(F)(F)F)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is OKOSJQKMKHFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O6S/c1-34-15-10-11-17(20(13-15)36-3)28-22(31)9-6-12-37(32,33)23-29-18(14-21(30-23)24(25,26)27)16-7-4-5-8-19(16)35-2/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,28,31).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 539.53 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3442516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).