4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C22H17ClF3N3O3 — CID 68784559

IUPAC4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H17ClF3N3O3/c1-27-21(31)19-12-16(8-9-28-19)32-15-5-3-14(4-6-15)29-20(30)11-13-2-7-18(23)17(10-13)22(24,25)26/h2-10,12H,11H2,1H3,(H,27,31)(H,29,30)
InChIKeyOMRJOHNPUYIEBL-UHFFFAOYSA-N
MW463.84 g/mol
LogP5.09
Rot. Bonds6

About 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 68784559) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID68784559
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H17ClF3N3O3/c1-27-21(31)19-12-16(8-9-28-19)32-15-5-3-14(4-6-15)29-20(30)11-13-2-7-18(23)17(10-13)22(24,25)26/h2-10,12H,11H2,1H3,(H,27,31)(H,29,30)
InChIKeyOMRJOHNPUYIEBL-UHFFFAOYSA-N
XLogP5.09
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86567563
ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamimidate
CID 135213694
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
1-N'-[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 154633283
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
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
CID 161220232

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 68784559) is 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is OMRJOHNPUYIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-27-21(31)19-12-16(8-9-28-19)32-15-5-3-14(4-6-15)29-20(30)11-13-2-7-18(23)17(10-13)22(24,25)26/h2-10,12H,11H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 463.84 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 68784559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).