4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C21H18ClF3N4O3 — CID 143925117

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)NC3C=C(C(F)(F)F)C(Cl)=CC3)cc2)ccn1
InChIInChI=1S/C21H18ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-3,5-11,13H,4H2,1H3,(H,26,30)(H2,28,29,31)
InChIKeyXBWWAEGWHDTKJB-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.74
Rot. Bonds5

About 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 143925117) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID143925117
Molecular FormulaC21H18ClF3N4O3
Molecular Weight466.85 g/mol
Exact Mass466.10
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)NC3C=C(C(F)(F)F)C(Cl)=CC3)cc2)ccn1
InChIInChI=1S/C21H18ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-3,5-11,13H,4H2,1H3,(H,26,30)(H2,28,29,31)
InChIKeyXBWWAEGWHDTKJB-UHFFFAOYSA-N
XLogP4.74
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 174280966
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
4-[4-[[4-chloro-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919833
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;hepta-1,3,5-triyne-1-thiol;trihydrate
CID 159977993
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;naphthalene-1,5-disulfonic acid
CID 53258874

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 143925117) is 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)NC3C=C(C(F)(F)F)C(Cl)=CC3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is XBWWAEGWHDTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-3,5-11,13H,4H2,1H3,(H,26,30)(H2,28,29,31).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143925117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).