4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid

C28H24ClF3N4O6S — CID 87279788

IUPAC4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCNC(=O)c1cc(Oc2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-27-19(30)18-11-15(8-9-28-18)32-14-5-2-12(3-6-14)29(20(26)31)13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H2,26,31)(H,27,30);2-5H,1H3,(H,8,9,10)
InChIKeyYUHGRWLYPLKQKQ-UHFFFAOYSA-N
MW637.04 g/mol
LogP6.36
Rot. Bonds6

About 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid

4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 87279788) has the molecular formula C28H24ClF3N4O6S and a molecular weight of 637.04 g/mol. Its IUPAC name is 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
PubChem CID87279788
Molecular FormulaC28H24ClF3N4O6S
Molecular Weight637.04 g/mol
Exact Mass636.11
IUPAC Name4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
SMILESCNC(=O)c1cc(Oc2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-27-19(30)18-11-15(8-9-28-18)32-14-5-2-12(3-6-14)29(20(26)31)13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H2,26,31)(H,27,30);2-5H,1H3,(H,8,9,10)
InChIKeyYUHGRWLYPLKQKQ-UHFFFAOYSA-N
XLogP6.36
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.04
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 87327509
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 71496641
bis(4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide);ethanol;methane;bis(4-methylbenzenesulfonic acid);molecular iodine;hydrate
CID 161352832
5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69306671
4-[4-[N-carbamoyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23614583
4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
CID 71609370
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 53258874
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-2-carboxamide;4-methylbenzenesulfonic acid
CID 87074850
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
CID 135213694

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid (CID 87279788) is 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid is CNC(=O)c1cc(Oc2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is YUHGRWLYPLKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-27-19(30)18-11-15(8-9-28-18)32-14-5-2-12(3-6-14)29(20(26)31)13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H2,26,31)(H,27,30);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid?
4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 637.04 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87279788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).