4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid

C23H18ClF3N2O4 — CID 140682857

IUPAC4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc(C(=O)O)c1
InChIInChI=1S/C23H18ClF3N2O4/c1-13-10-14(2-6-20(13)33-16-8-9-28-19(12-16)22(31)32)3-7-21(30)29-15-4-5-18(24)17(11-15)23(25,26)27/h2,4-6,8-12H,3,7H2,1H3,(H,29,30)(H,31,32)
InChIKeyIBGQHRQRUQOLIH-UHFFFAOYSA-N
MW478.85 g/mol
LogP6.12
Rot. Bonds7

About 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid

4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid (PubChem CID 140682857) has the molecular formula C23H18ClF3N2O4 and a molecular weight of 478.85 g/mol. Its IUPAC name is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid
PubChem CID140682857
Molecular FormulaC23H18ClF3N2O4
Molecular Weight478.85 g/mol
Exact Mass478.09
IUPAC Name4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid
SMILESCc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc(C(=O)O)c1
InChIInChI=1S/C23H18ClF3N2O4/c1-13-10-14(2-6-20(13)33-16-8-9-28-19(12-16)22(31)32)3-7-21(30)29-15-4-5-18(24)17(11-15)23(25,26)27/h2,4-6,8-12H,3,7H2,1H3,(H,29,30)(H,31,32)
InChIKeyIBGQHRQRUQOLIH-UHFFFAOYSA-N
XLogP6.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid with MolForge

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Related Compounds

Sorafenib derivative, 16
CID 70701955
Sorafenib derivative, 17
CID 70701956
4-[3-(3-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3-oxopropyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 11503895
rac-4-{[7-({[4-Chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585267
4-[4-(3-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3-oxopropyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 51354603
cis-4-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-cyclohexyloxy}-pyridine-2-carboxylic acid tert-butyl ester
CID 60196632
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
5-[[2-(2-Chloro-4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845444
5-[[2-(2-Chlorophenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845520
5-[[2-(4-Chloro-2-methoxyphenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845523
5-[[2-(4-Chloro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845609
5-[[2-Phenoxy-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 77845708

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid (CID 140682857) is 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid is Cc1cc(CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Oc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
The InChIKey is IBGQHRQRUQOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O4/c1-13-10-14(2-6-20(13)33-16-8-9-28-19(12-16)22(31)32)3-7-21(30)29-15-4-5-18(24)17(11-15)23(25,26)27/h2,4-6,8-12H,3,7H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid?
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid has a molecular weight of 478.85 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylphenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 140682857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).