4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide

C23H19F6N3O4S — CID 3442513

IUPAC4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H19F6N3O4S/c1-36-18-10-5-2-7-14(18)17-13-19(23(27,28)29)32-21(31-17)37(34,35)12-6-11-20(33)30-16-9-4-3-8-15(16)22(24,25)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,30,33)
InChIKeyTUNYCDJQXRMXHA-UHFFFAOYSA-N
MW547.48 g/mol
LogP5.38
Rot. Bonds8

About 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide

4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 3442513) has the molecular formula C23H19F6N3O4S and a molecular weight of 547.48 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID3442513
Molecular FormulaC23H19F6N3O4S
Molecular Weight547.48 g/mol
Exact Mass547.10
IUPAC Name4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C23H19F6N3O4S/c1-36-18-10-5-2-7-14(18)17-13-19(23(27,28)29)32-21(31-17)37(34,35)12-6-11-20(33)30-16-9-4-3-8-15(16)22(24,25)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,30,33)
InChIKeyTUNYCDJQXRMXHA-UHFFFAOYSA-N
XLogP5.38
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(Z)-1-pyridin-4-ylethylideneamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
CID 92906679
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 5080792
[1-(1,3-benzodioxol-5-yl)ethenylamino] 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
CID 5080782
3-(2-methoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 17034567
2-O-ethyl 4-O-methyl 5-[4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17382040
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1333886
5-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 15988743
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
2-methoxy-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 5020852
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 108787713
3-(5-chloro-2-methoxyanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109039146
2-(3,5-dimethoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7713877

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 3442513) is 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is TUNYCDJQXRMXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O4S/c1-36-18-10-5-2-7-14(18)17-13-19(23(27,28)29)32-21(31-17)37(34,35)12-6-11-20(33)30-16-9-4-3-8-15(16)22(24,25)26/h2-5,7-10,13H,6,11-12H2,1H3,(H,30,33).
What are the key properties of 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 547.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 3442513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).