methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate

C19H14ClF3N2O2 — CID 157172040

IUPACmethyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)cc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H14ClF3N2O2/c1-27-18(26)8-11-2-3-12(19(21,22)23)9-16(11)25-15-6-7-24-17-10-13(20)4-5-14(15)17/h2-7,9-10H,8H2,1H3,(H,24,25)
InChIKeyANOUEUCFQXIGMD-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.37
Rot. Bonds4

About methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate

methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate (PubChem CID 157172040) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
PubChem CID157172040
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Namemethyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)cc1Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C19H14ClF3N2O2/c1-27-18(26)8-11-2-3-12(19(21,22)23)9-16(11)25-15-6-7-24-17-10-13(20)4-5-14(15)17/h2-7,9-10H,8H2,1H3,(H,24,25)
InChIKeyANOUEUCFQXIGMD-UHFFFAOYSA-N
XLogP5.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 69165819
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 86578782
2,4-diethyl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 175308750
4-[4-[(7-chloroquinolin-4-yl)amino]phenyl]benzoic acid
CID 24757093
N-ethyl-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 86802912
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
3-[(7-chloroquinolin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate (CID 157172040) is methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(C(F)(F)F)cc1Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is ANOUEUCFQXIGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-27-18(26)8-11-2-3-12(19(21,22)23)9-16(11)25-15-6-7-24-17-10-13(20)4-5-14(15)17/h2-7,9-10H,8H2,1H3,(H,24,25).
What are the key properties of methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 394.78 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(7-chloroquinolin-4-yl)amino]-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 157172040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).