2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide

C20H20F6N2O5S2 — CID 88932700

IUPAC2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(C)(CCNC(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N2O5S2/c1-18(2,35(32,33)14-6-4-5-13(11-14)19(21,22)23)7-8-27-17(29)12-9-15(20(24,25)26)28-16(10-12)34(3,30)31/h4-6,9-11H,7-8H2,1-3H3,(H,27,29)
InChIKeyKCWQUNZYLXOCDN-UHFFFAOYSA-N
MW546.51 g/mol
LogP3.90
Rot. Bonds7

About 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide

2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 88932700) has the molecular formula C20H20F6N2O5S2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID88932700
Molecular FormulaC20H20F6N2O5S2
Molecular Weight546.51 g/mol
Exact Mass546.07
IUPAC Name2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(C)(CCNC(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F6N2O5S2/c1-18(2,35(32,33)14-6-4-5-13(11-14)19(21,22)23)7-8-27-17(29)12-9-15(20(24,25)26)28-16(10-12)34(3,30)31/h4-6,9-11H,7-8H2,1-3H3,(H,27,29)
InChIKeyKCWQUNZYLXOCDN-UHFFFAOYSA-N
XLogP3.90
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-(trifluoromethyl)benzamide
CID 88932795
1-amino-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]cyclobutane-1-carboxamide
CID 90101230
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
N-(3-hydroxy-3-methylbutyl)-3-(trifluoromethyl)benzamide
CID 91445268
N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3-methylbutyl]-2-methylsulfonyl-4-(trifluoromethyl)benzamide
CID 90100115
5-methyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 90100562
N-[3-methylsulfonyl-2-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]phenyl]acetamide
CID 140639013
2-chloro-4-fluoro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]benzamide
CID 90100360
N-(2-sulfamoylethyl)-3-(trifluoromethyl)benzamide
CID 61068183
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-(2-bromoethyl)-3-(trifluoromethyl)benzamide
CID 3500236
N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide (CID 88932700) is 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide is CC(C)(CCNC(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is KCWQUNZYLXOCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N2O5S2/c1-18(2,35(32,33)14-6-4-5-13(11-14)19(21,22)23)7-8-27-17(29)12-9-15(20(24,25)26)28-16(10-12)34(3,30)31/h4-6,9-11H,7-8H2,1-3H3,(H,27,29).
What are the key properties of 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 546.51 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 88932700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).