6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C25H27F2N3O4S — CID 121250516

IUPAC6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(C(F)F)n2)c(C)c1
InChIInChI=1S/C25H27F2N3O4S/c1-14-12-15(2)21(16(3)13-14)34-24-17(10-11-19(29-24)25(4,5)6)23(31)30-35(32,33)20-9-7-8-18(28-20)22(26)27/h7-13,22H,1-6H3,(H,30,31)
InChIKeyDQPQEOXOLPEHBS-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.55
Rot. Bonds6

About 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 121250516) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID121250516
Molecular FormulaC25H27F2N3O4S
Molecular Weight503.57 g/mol
Exact Mass503.17
IUPAC Name6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(C(F)F)n2)c(C)c1
InChIInChI=1S/C25H27F2N3O4S/c1-14-12-15(2)21(16(3)13-14)34-24-17(10-11-19(29-24)25(4,5)6)23(31)30-35(32,33)20-9-7-8-18(28-20)22(26)27/h7-13,22H,1-6H3,(H,30,31)
InChIKeyDQPQEOXOLPEHBS-UHFFFAOYSA-N
XLogP5.55
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 121250516) is 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(C(C)(C)C)ccc2C(=O)NS(=O)(=O)c2cccc(C(F)F)n2)c(C)c1.
What is the InChIKey of 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is DQPQEOXOLPEHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-14-12-15(2)21(16(3)13-14)34-24-17(10-11-19(29-24)25(4,5)6)23(31)30-35(32,33)20-9-7-8-18(28-20)22(26)27/h7-13,22H,1-6H3,(H,30,31).
What are the key properties of 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[[6-(difluoromethyl)-2-pyridinyl]sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121250516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).