5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide

C21H16ClF3N4O3 — CID 69306671

IUPAC5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C21H16ClF3N4O3/c1-27-19(30)18-9-7-15(11-28-18)32-14-5-2-12(3-6-14)29(20(26)31)13-4-8-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,26,31)(H,27,30)
InChIKeyLPCPFEFXPDNYOC-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.12
Rot. Bonds5

About 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide

5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 69306671) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID69306671
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Oc2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C21H16ClF3N4O3/c1-27-19(30)18-9-7-15(11-28-18)32-14-5-2-12(3-6-14)29(20(26)31)13-4-8-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,26,31)(H,27,30)
InChIKeyLPCPFEFXPDNYOC-UHFFFAOYSA-N
XLogP5.12
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;4-methylbenzenesulfonic acid
CID 87279788
4-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 87327509
4-[4-[N-carbamoyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23614583
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenyl]-(3-methoxycarbonylphenyl)carbamic acid
CID 174441868
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[2-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]pyridine-2-carboxamide
CID 70978045
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 134297153
sodium (2S,3S,4R,5R)-6-[4-chloro-N-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoyl]-3-(trifluoromethyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163197258
[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium
CID 142886765
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 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide (CID 69306671) is 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Oc2ccc(N(C(N)=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is LPCPFEFXPDNYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-27-19(30)18-9-7-15(11-28-18)32-14-5-2-12(3-6-14)29(20(26)31)13-4-8-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H2,26,31)(H,27,30).
What are the key properties of 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide?
5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 464.83 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[N-carbamoyl-4-chloro-3-(trifluoromethyl)anilino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 69306671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).