N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H27F3N4O3S — CID 73332359

IUPACN-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C27H27F3N4O3S/c1-5-38(37,33-16-31)22-11-9-19(10-12-22)14-32-26(36)23-15-34(17(2)3)18(4)24(25(23)35)20-7-6-8-21(13-20)27(28,29)30/h6-13,15,17H,5,14H2,1-4H3,(H,32,36)
InChIKeyYKBXENGOXPIFNN-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.68
Rot. Bonds7

About N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 73332359) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID73332359
Molecular FormulaC27H27F3N4O3S
Molecular Weight544.60 g/mol
Exact Mass544.18
IUPAC NameN-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C27H27F3N4O3S/c1-5-38(37,33-16-31)22-11-9-19(10-12-22)14-32-26(36)23-15-34(17(2)3)18(4)24(25(23)35)20-7-6-8-21(13-20)27(28,29)30/h6-13,15,17H,5,14H2,1-4H3,(H,32,36)
InChIKeyYKBXENGOXPIFNN-UHFFFAOYSA-N
XLogP5.68
TPSA104.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 73332359) is N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CCS(=O)(=NC#N)c1ccc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is YKBXENGOXPIFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-5-38(37,33-16-31)22-11-9-19(10-12-22)14-32-26(36)23-15-34(17(2)3)18(4)24(25(23)35)20-7-6-8-21(13-20)27(28,29)30/h6-13,15,17H,5,14H2,1-4H3,(H,32,36).
What are the key properties of N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N-cyano-S-ethylsulfonimidoyl)phenyl]methyl]-6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 73332359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).