N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide

C22H19F3N4O4S — CID 142886664

IUPACN-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cccc(OSC(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H19F3N4O4S/c1-26-20(30)19-12-17(9-10-27-19)32-16-7-5-14(6-8-16)13-28-21(31)29-15-3-2-4-18(11-15)33-34-22(23,24)25/h2-12H,13H2,1H3,(H,26,30)(H2,28,29,31)
InChIKeyZGTSWFWJURJKDF-UHFFFAOYSA-N
MW492.48 g/mol
LogP5.10
Rot. Bonds8

About N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide (PubChem CID 142886664) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
PubChem CID142886664
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC NameN-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cccc(OSC(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H19F3N4O4S/c1-26-20(30)19-12-17(9-10-27-19)32-16-7-5-14(6-8-16)13-28-21(31)29-15-3-2-4-18(11-15)33-34-22(23,24)25/h2-12H,13H2,1H3,(H,26,30)(H2,28,29,31)
InChIKeyZGTSWFWJURJKDF-UHFFFAOYSA-N
XLogP5.10
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[[3-(dimethylamino)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044455
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 73388161
N-methyl-4-[3-[[(4-methylsulfanylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 10454929
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 131953278
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 58968812
N-methyl-4-[3-[2-[[4-(trifluoromethoxy)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11385670
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide (CID 142886664) is N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cccc(OSC(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
The InChIKey is ZGTSWFWJURJKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-26-20(30)19-12-17(9-10-27-19)32-16-7-5-14(6-8-16)13-28-21(31)29-15-3-2-4-18(11-15)33-34-22(23,24)25/h2-12H,13H2,1H3,(H,26,30)(H2,28,29,31).
What are the key properties of N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide has a molecular weight of 492.48 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 142886664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).