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

C17H17F3N2O4S — CID 45487815

IUPACN-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1
InChIInChI=1S/C17H17F3N2O4S/c1-27(24,25)14-5-2-12(3-6-14)10-22-16(23)13-4-7-15(21-11-13)26-9-8-17(18,19)20/h2-7,11H,8-10H2,1H3,(H,22,23)
InChIKeyYBVIDBLGTBPQMI-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.75
Rot. Bonds7

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

N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 45487815) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID45487815
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1
InChIInChI=1S/C17H17F3N2O4S/c1-27(24,25)14-5-2-12(3-6-14)10-22-16(23)13-4-7-15(21-11-13)26-9-8-17(18,19)20/h2-7,11H,8-10H2,1H3,(H,22,23)
InChIKeyYBVIDBLGTBPQMI-UHFFFAOYSA-N
XLogP2.75
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 45487815) is N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is YBVIDBLGTBPQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-27(24,25)14-5-2-12(3-6-14)10-22-16(23)13-4-7-15(21-11-13)26-9-8-17(18,19)20/h2-7,11H,8-10H2,1H3,(H,22,23).
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 402.39 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 45487815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).