3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide

C18H16F6N2O3S — CID 24856038

IUPAC3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
SMILESCC(C)C(C(=O)Nc1cccc(C(F)(F)F)n1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F6N2O3S/c1-10(2)15(16(27)26-14-5-3-4-13(25-14)18(22,23)24)30(28,29)12-8-6-11(7-9-12)17(19,20)21/h3-10,15H,1-2H3,(H,25,26,27)
InChIKeyDNCAXFKBLGEWFE-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.56
Rot. Bonds5

About 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide

3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide (PubChem CID 24856038) has the molecular formula C18H16F6N2O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
PubChem CID24856038
Molecular FormulaC18H16F6N2O3S
Molecular Weight454.39 g/mol
Exact Mass454.08
IUPAC Name3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
SMILESCC(C)C(C(=O)Nc1cccc(C(F)(F)F)n1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F6N2O3S/c1-10(2)15(16(27)26-14-5-3-4-13(25-14)18(22,23)24)30(28,29)12-8-6-11(7-9-12)17(19,20)21/h3-10,15H,1-2H3,(H,25,26,27)
InChIKeyDNCAXFKBLGEWFE-UHFFFAOYSA-N
XLogP4.56
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide (CID 24856038) is 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide is CC(C)C(C(=O)Nc1cccc(C(F)(F)F)n1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
The InChIKey is DNCAXFKBLGEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O3S/c1-10(2)15(16(27)26-14-5-3-4-13(25-14)18(22,23)24)30(28,29)12-8-6-11(7-9-12)17(19,20)21/h3-10,15H,1-2H3,(H,25,26,27).
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide has a molecular weight of 454.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide is sourced from PubChem (CID 24856038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).