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

C21H16F4N2O4S — CID 151900828

IUPAC2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H16F4N2O4S/c1-12-8-14(22)6-7-18(12)31-20-17(9-13(11-26-20)21(23,24)25)19(28)27-15-4-3-5-16(10-15)32(2,29)30/h3-11H,1-2H3,(H,27,28)
InChIKeySSSPDQDEKUIEFB-UHFFFAOYSA-N
MW468.43 g/mol
LogP5.00
Rot. Bonds5

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

2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 151900828) has the molecular formula C21H16F4N2O4S and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID151900828
Molecular FormulaC21H16F4N2O4S
Molecular Weight468.43 g/mol
Exact Mass468.08
IUPAC Name2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H16F4N2O4S/c1-12-8-14(22)6-7-18(12)31-20-17(9-13(11-26-20)21(23,24)25)19(28)27-15-4-3-5-16(10-15)32(2,29)30/h3-11H,1-2H3,(H,27,28)
InChIKeySSSPDQDEKUIEFB-UHFFFAOYSA-N
XLogP5.00
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 151900828) is 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is SSSPDQDEKUIEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O4S/c1-12-8-14(22)6-7-18(12)31-20-17(9-13(11-26-20)21(23,24)25)19(28)27-15-4-3-5-16(10-15)32(2,29)30/h3-11H,1-2H3,(H,27,28).
What are the key properties of 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 468.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 151900828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).