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

C22H24F6N2O5S2 — CID 51040735

IUPACN-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O5S2/c1-13(2)36(32,33)17-11-15(22(26,27)28)12-30-18(17)19(31)29-9-8-20(3,4)37(34,35)16-7-5-6-14(10-16)21(23,24)25/h5-7,10-13H,8-9H2,1-4H3,(H,29,31)
InChIKeyLRGAGSYJBHLEGT-UHFFFAOYSA-N
MW574.57 g/mol
LogP4.67
Rot. Bonds8

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

N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 51040735) has the molecular formula C22H24F6N2O5S2 and a molecular weight of 574.57 g/mol. Its IUPAC name is N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID51040735
Molecular FormulaC22H24F6N2O5S2
Molecular Weight574.57 g/mol
Exact Mass574.10
IUPAC NameN-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H24F6N2O5S2/c1-13(2)36(32,33)17-11-15(22(26,27)28)12-30-18(17)19(31)29-9-8-20(3,4)37(34,35)16-7-5-6-14(10-16)21(23,24)25/h5-7,10-13H,8-9H2,1-4H3,(H,29,31)
InChIKeyLRGAGSYJBHLEGT-UHFFFAOYSA-N
XLogP4.67
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 51040735) is N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide is CC(C)S(=O)(=O)c1cc(C(F)(F)F)cnc1C(=O)NCCC(C)(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is LRGAGSYJBHLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N2O5S2/c1-13(2)36(32,33)17-11-15(22(26,27)28)12-30-18(17)19(31)29-9-8-20(3,4)37(34,35)16-7-5-6-14(10-16)21(23,24)25/h5-7,10-13H,8-9H2,1-4H3,(H,29,31).
What are the key properties of N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutyl]-3-propan-2-ylsulfonyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 51040735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).