3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide

C24H20F6N2O5S2 — CID 90101146

IUPAC3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCc1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F6N2O5S2/c1-14(2)38(34,35)20-11-17(24(28,29)30)13-31-21(20)22(33)32-12-15-6-3-4-9-19(15)39(36,37)18-8-5-7-16(10-18)23(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,32,33)
InChIKeyGNRGQJOXIWRKDI-UHFFFAOYSA-N
MW594.56 g/mol
LogP5.06
Rot. Bonds7

About 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide

3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide (PubChem CID 90101146) has the molecular formula C24H20F6N2O5S2 and a molecular weight of 594.56 g/mol. Its IUPAC name is 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide
PubChem CID90101146
Molecular FormulaC24H20F6N2O5S2
Molecular Weight594.56 g/mol
Exact Mass594.07
IUPAC Name3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCc1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H20F6N2O5S2/c1-14(2)38(34,35)20-11-17(24(28,29)30)13-31-21(20)22(33)32-12-15-6-3-4-9-19(15)39(36,37)18-8-5-7-16(10-18)23(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,32,33)
InChIKeyGNRGQJOXIWRKDI-UHFFFAOYSA-N
XLogP5.06
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide (CID 90101146) is 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide is CC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCc1ccccc1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide?
The InChIKey is GNRGQJOXIWRKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O5S2/c1-14(2)38(34,35)20-11-17(24(28,29)30)13-31-21(20)22(33)32-12-15-6-3-4-9-19(15)39(36,37)18-8-5-7-16(10-18)23(25,26)27/h3-11,13-14H,12H2,1-2H3,(H,32,33).
What are the key properties of 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide?
3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide has a molecular weight of 594.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 90101146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).