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

C22H20ClF3N4O3 — CID 174280966

IUPAC4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)NC3(C)C=C(C(F)(F)F)C(Cl)=CC3)cc2)ccn1
InChIInChI=1S/C22H20ClF3N4O3/c1-21(9-7-17(23)16(12-21)22(24,25)26)30-20(32)29-13-3-5-14(6-4-13)33-15-8-10-28-18(11-15)19(31)27-2/h3-8,10-12H,9H2,1-2H3,(H,27,31)(H2,29,30,32)
InChIKeyLXSDEDMASKQXJG-UHFFFAOYSA-N
MW480.87 g/mol
LogP5.13
Rot. Bonds5

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

4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 174280966) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID174280966
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)NC3(C)C=C(C(F)(F)F)C(Cl)=CC3)cc2)ccn1
InChIInChI=1S/C22H20ClF3N4O3/c1-21(9-7-17(23)16(12-21)22(24,25)26)30-20(32)29-13-3-5-14(6-4-13)33-15-8-10-28-18(11-15)19(31)27-2/h3-8,10-12H,9H2,1-2H3,(H,27,31)(H2,29,30,32)
InChIKeyLXSDEDMASKQXJG-UHFFFAOYSA-N
XLogP5.13
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[4-chloro-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 143925117
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
4-[4-[1-[(3,5-dichlorophenyl)carbamoylamino]cyclopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 10004954
N-methyl-4-[4-[[6-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 23634270
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-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 139036241

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 174280966) is 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)NC3(C)C=C(C(F)(F)F)C(Cl)=CC3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is LXSDEDMASKQXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c1-21(9-7-17(23)16(12-21)22(24,25)26)30-20(32)29-13-3-5-14(6-4-13)33-15-8-10-28-18(11-15)19(31)27-2/h3-8,10-12H,9H2,1-2H3,(H,27,31)(H2,29,30,32).
What are the key properties of 4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 5.13, 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-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 174280966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).