2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C25H25F3N2O4S — CID 167198447

IUPAC2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(C(C)(C)C)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H25F3N2O4S/c1-15-11-16(24(2,3)4)9-10-21(15)34-23-20(12-17(14-29-23)25(26,27)28)22(31)30-18-7-6-8-19(13-18)35(5,32)33/h6-14H,1-5H3,(H,30,31)
InChIKeyVRGKGWNCSGIKSZ-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.15
Rot. Bonds5

About 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 167198447) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID167198447
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(C(C)(C)C)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C25H25F3N2O4S/c1-15-11-16(24(2,3)4)9-10-21(15)34-23-20(12-17(14-29-23)25(26,27)28)22(31)30-18-7-6-8-19(13-18)35(5,32)33/h6-14H,1-5H3,(H,30,31)
InChIKeyVRGKGWNCSGIKSZ-UHFFFAOYSA-N
XLogP6.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167197826
2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198789
2-[(4-fluoro-2-methylphenyl)methoxy]-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199071
2-imidazo[1,2-a]pyridin-7-yloxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199072
N-(3-methylsulfonylphenyl)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199074
2-[[6-(difluoromethyl)-3-pyridinyl]oxy]-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198263
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151756936
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
N-[3-(N,S-dimethylsulfonimidoyl)phenyl]-3-(4-fluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170650029
3-[4-(fluoromethoxy)phenoxy]-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 170556624

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 167198447) is 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(C(C)(C)C)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is VRGKGWNCSGIKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-15-11-16(24(2,3)4)9-10-21(15)34-23-20(12-17(14-29-23)25(26,27)28)22(31)30-18-7-6-8-19(13-18)35(5,32)33/h6-14H,1-5H3,(H,30,31).
What are the key properties of 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167198447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).