N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C17H16ClF3N2O4S — CID 45487807

IUPACN-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIInChI=1S/C17H16ClF3N2O4S/c1-28(25,26)13-4-2-11(14(18)8-13)9-23-16(24)12-3-5-15(22-10-12)27-7-6-17(19,20)21/h2-5,8,10H,6-7,9H2,1H3,(H,23,24)
InChIKeyXFGSFBYQEMRAIB-UHFFFAOYSA-N
MW436.84 g/mol
LogP3.40
Rot. Bonds7

About N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 45487807) has the molecular formula C17H16ClF3N2O4S and a molecular weight of 436.84 g/mol. Its IUPAC name is N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID45487807
Molecular FormulaC17H16ClF3N2O4S
Molecular Weight436.84 g/mol
Exact Mass436.05
IUPAC NameN-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1
InChIInChI=1S/C17H16ClF3N2O4S/c1-28(25,26)13-4-2-11(14(18)8-13)9-23-16(24)12-3-5-15(22-10-12)27-7-6-17(19,20)21/h2-5,8,10H,6-7,9H2,1H3,(H,23,24)
InChIKeyXFGSFBYQEMRAIB-UHFFFAOYSA-N
XLogP3.40
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475063
N-(2,4-dichlorobenzyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 16725813
N-(2-Chloro-4-methanesulfonyl-benzyl)-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 57658200
N-(2-chlorobenzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487802
N-(4-chlorobenzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487803
N-(4-chloro-2-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487814
N-(4-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487815
N-(2-(methylsulfonyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487825
N-(2-chloro-4-(N-methylsulfamoyl)benzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487826
N-(2-chloro-4-cyanobenzyl)-6-(3,3,3-trifluoropropoxy)nicotinamide
CID 45487832
N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 45487846
2-{[1-(3-Chloro-4-methylbenzenesulfonyl)pyrrolidin-3-YL]oxy}-N,N-dimethylpyridine-3-carboxamide
CID 91904290

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 45487807) is N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is XFGSFBYQEMRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O4S/c1-28(25,26)13-4-2-11(14(18)8-13)9-23-16(24)12-3-5-15(22-10-12)27-7-6-17(19,20)21/h2-5,8,10H,6-7,9H2,1H3,(H,23,24).
What are the key properties of N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 436.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylsulfonylphenyl)methyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 45487807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).