methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate

C24H22F3N3O6S — CID 3294300

IUPACmethyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1
InChIInChI=1S/C24H22F3N3O6S/c1-35-19-11-6-4-8-15(19)18-14-20(24(25,26)27)30-23(29-18)37(33,34)13-7-12-21(31)28-17-10-5-3-9-16(17)22(32)36-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,28,31)
InChIKeyNTDIBTHQNUVPIS-UHFFFAOYSA-N
MW537.52 g/mol
LogP4.15
Rot. Bonds9

About methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate

methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate (PubChem CID 3294300) has the molecular formula C24H22F3N3O6S and a molecular weight of 537.52 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate
PubChem CID3294300
Molecular FormulaC24H22F3N3O6S
Molecular Weight537.52 g/mol
Exact Mass537.12
IUPAC Namemethyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1
InChIInChI=1S/C24H22F3N3O6S/c1-35-19-11-6-4-8-15(19)18-14-20(24(25,26)27)30-23(29-18)37(33,34)13-7-12-21(31)28-17-10-5-3-9-16(17)22(32)36-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,28,31)
InChIKeyNTDIBTHQNUVPIS-UHFFFAOYSA-N
XLogP4.15
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-((4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)sulfonyl)butanoic acid
CID 1259115
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
N-isopropyl-4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamide
CID 3238021
4-(2-Methoxyphenyl)-2-{[4-(2-methylpiperidin-1-yl)-4-oxobutyl]sulfonyl}-6-(trifluoromethyl)pyrimidine
CID 3238559
4-[[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)butanamide
CID 3239269
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[2-(trifluoromethyl)phenyl]butanamide
CID 5085524
N-(2,6-dimethylphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1166593
N-(2,4-difluorophenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}propanamide
CID 1166598
N-(4-acetylphenyl)-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146077
Methyl 2-[(3-{[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoyl)amino]benzoate
CID 2236586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate?
The IUPAC name of methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate (CID 3294300) is methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCS(=O)(=O)c1nc(-c2ccccc2OC)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate?
The InChIKey is NTDIBTHQNUVPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6S/c1-35-19-11-6-4-8-15(19)18-14-20(24(25,26)27)30-23(29-18)37(33,34)13-7-12-21(31)28-17-10-5-3-9-16(17)22(32)36-2/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate?
methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate has a molecular weight of 537.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]benzoate is sourced from PubChem (CID 3294300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).