N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C23H21F3N2O4S — CID 45487846

IUPACN-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccc(OCCC(F)(F)F)nc3)cc2)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-33(30,31)20-9-6-18(7-10-20)17-4-2-16(3-5-17)14-28-22(29)19-8-11-21(27-15-19)32-13-12-23(24,25)26/h2-11,15H,12-14H2,1H3,(H,28,29)
InChIKeyJAJQVZPJXGJHGZ-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.41
Rot. Bonds8

About N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 45487846) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID45487846
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC NameN-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccc(OCCC(F)(F)F)nc3)cc2)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-33(30,31)20-9-6-18(7-10-20)17-4-2-16(3-5-17)14-28-22(29)19-8-11-21(27-15-19)32-13-12-23(24,25)26/h2-11,15H,12-14H2,1H3,(H,28,29)
InChIKeyJAJQVZPJXGJHGZ-UHFFFAOYSA-N
XLogP4.41
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 45487846) is N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(CNC(=O)c3ccc(OCCC(F)(F)F)nc3)cc2)cc1.
What is the InChIKey of N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is JAJQVZPJXGJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-33(30,31)20-9-6-18(7-10-20)17-4-2-16(3-5-17)14-28-22(29)19-8-11-21(27-15-19)32-13-12-23(24,25)26/h2-11,15H,12-14H2,1H3,(H,28,29).
What are the key properties of N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 478.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 45487846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).