N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide

C21H25F3N2O3S2 — CID 68729049

IUPACN-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
SMILESCC(C)(C)CCNC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N2O3S2/c1-20(2,3)9-11-25-18(27)17-8-5-10-26-19(17)30-12-13-31(28,29)16-7-4-6-15(14-16)21(22,23)24/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,27)
InChIKeyDIUFBIYNOBQPJS-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.83
Rot. Bonds8

About N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide

N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide (PubChem CID 68729049) has the molecular formula C21H25F3N2O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
PubChem CID68729049
Molecular FormulaC21H25F3N2O3S2
Molecular Weight474.57 g/mol
Exact Mass474.13
IUPAC NameN-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide
SMILESCC(C)(C)CCNC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H25F3N2O3S2/c1-20(2,3)9-11-25-18(27)17-8-5-10-26-19(17)30-12-13-31(28,29)16-7-4-6-15(14-16)21(22,23)24/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,27)
InChIKeyDIUFBIYNOBQPJS-UHFFFAOYSA-N
XLogP4.83
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]propanamide
CID 154077259
4-fluoro-2-hydroxy-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]benzamide
CID 46917821
2-(3-hydroxyphenyl)-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
CID 46917666
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[2-(4-bromophenyl)ethyl]pyridine-3-carboxamide
CID 91053881
2-naphthalen-2-yl-N-[2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]-3-pyridinyl]acetamide
CID 46917585
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 68729638
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide
CID 25221972
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 25220963
2-amino-N-(3,3-dimethylbutyl)pyridine-3-carboxamide
CID 115597344
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]pyridine-3-carboxamide
CID 25221747
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide (CID 68729049) is N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide is CC(C)(C)CCNC(=O)c1cccnc1SCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide?
The InChIKey is DIUFBIYNOBQPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3S2/c1-20(2,3)9-11-25-18(27)17-8-5-10-26-19(17)30-12-13-31(28,29)16-7-4-6-15(14-16)21(22,23)24/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,27).
What are the key properties of N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide?
N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfonylethylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 68729049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).