4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide

C21H18ClF3N4O4 — CID 66722198

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide
SMILESCNC(=O)C1=CC(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)=CCN1O
InChIInChI=1S/C21H18ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-8,10-11,32H,9H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyJMRRNNWFLIHLJR-UHFFFAOYSA-N
MW482.85 g/mol
LogP4.60
Rot. Bonds5

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide (PubChem CID 66722198) has the molecular formula C21H18ClF3N4O4 and a molecular weight of 482.85 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide
PubChem CID66722198
Molecular FormulaC21H18ClF3N4O4
Molecular Weight482.85 g/mol
Exact Mass482.10
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide
SMILESCNC(=O)C1=CC(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)=CCN1O
InChIInChI=1S/C21H18ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-8,10-11,32H,9H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyJMRRNNWFLIHLJR-UHFFFAOYSA-N
XLogP4.60
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.85
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide (CID 66722198) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide is CNC(=O)C1=CC(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)=CCN1O.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide?
The InChIKey is JMRRNNWFLIHLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-8,10-11,32H,9H2,1H3,(H,26,30)(H2,27,28,31).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide has a molecular weight of 482.85 g/mol, XLogP of 4.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-hydroxy-N-methyl-2H-pyridine-6-carboxamide is sourced from PubChem (CID 66722198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).