4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide

C24H21F6N3O5S — CID 5085524

IUPAC4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC
InChIInChI=1S/C24H21F6N3O5S/c1-37-18-10-9-14(12-19(18)38-2)17-13-20(24(28,29)30)33-22(32-17)39(35,36)11-5-8-21(34)31-16-7-4-3-6-15(16)23(25,26)27/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,31,34)
InChIKeyASRHTHREVUNIPN-UHFFFAOYSA-N
MW577.50 g/mol
LogP5.39
Rot. Bonds9

About 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide

4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 5085524) has the molecular formula C24H21F6N3O5S and a molecular weight of 577.50 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID5085524
Molecular FormulaC24H21F6N3O5S
Molecular Weight577.50 g/mol
Exact Mass577.11
IUPAC Name4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC
InChIInChI=1S/C24H21F6N3O5S/c1-37-18-10-9-14(12-19(18)38-2)17-13-20(24(28,29)30)33-22(32-17)39(35,36)11-5-8-21(34)31-16-7-4-3-6-15(16)23(25,26)27/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,31,34)
InChIKeyASRHTHREVUNIPN-UHFFFAOYSA-N
XLogP5.39
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide (CID 5085524) is 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide is COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is ASRHTHREVUNIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O5S/c1-37-18-10-9-14(12-19(18)38-2)17-13-20(24(28,29)30)33-22(32-17)39(35,36)11-5-8-21(34)31-16-7-4-3-6-15(16)23(25,26)27/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,31,34).
What are the key properties of 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide?
4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 577.50 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 5085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).