N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide

C22H16F6N2O5S — CID 150351341

IUPACN-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H16F6N2O5S/c1-12-8-15(35-22(26,27)28)6-7-18(12)34-20-17(9-13(11-29-20)21(23,24)25)19(31)30-14-4-3-5-16(10-14)36(2,32)33/h3-11H,1-2H3,(H,30,31)
InChIKeyGTUIIEXZQDOVMV-UHFFFAOYSA-N
MW534.43 g/mol
LogP5.76
Rot. Bonds6

About N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide

N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 150351341) has the molecular formula C22H16F6N2O5S and a molecular weight of 534.43 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID150351341
Molecular FormulaC22H16F6N2O5S
Molecular Weight534.43 g/mol
Exact Mass534.07
IUPAC NameN-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C22H16F6N2O5S/c1-12-8-15(35-22(26,27)28)6-7-18(12)34-20-17(9-13(11-29-20)21(23,24)25)19(31)30-14-4-3-5-16(10-14)36(2,32)33/h3-11H,1-2H3,(H,30,31)
InChIKeyGTUIIEXZQDOVMV-UHFFFAOYSA-N
XLogP5.76
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 150351341) is N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GTUIIEXZQDOVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O5S/c1-12-8-15(35-22(26,27)28)6-7-18(12)34-20-17(9-13(11-29-20)21(23,24)25)19(31)30-14-4-3-5-16(10-14)36(2,32)33/h3-11H,1-2H3,(H,30,31).
What are the key properties of N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 534.43 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 150351341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).