N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide

C21H18ClF3N2O3 — CID 68759725

IUPACN-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2cc(Oc3ccc(OCC(F)(F)F)cc3Cl)ccc2n1
InChIInChI=1S/C21H18ClF3N2O3/c1-13(28)26-9-8-15-3-2-14-10-17(4-6-19(14)27-15)30-20-7-5-16(11-18(20)22)29-12-21(23,24)25/h2-7,10-11H,8-9,12H2,1H3,(H,26,28)
InChIKeyGSWDOBBEGMJGDR-UHFFFAOYSA-N
MW438.83 g/mol
LogP5.30
Rot. Bonds7

About N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide

N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide (PubChem CID 68759725) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide
PubChem CID68759725
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC NameN-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2cc(Oc3ccc(OCC(F)(F)F)cc3Cl)ccc2n1
InChIInChI=1S/C21H18ClF3N2O3/c1-13(28)26-9-8-15-3-2-14-10-17(4-6-19(14)27-15)30-20-7-5-16(11-18(20)22)29-12-21(23,24)25/h2-7,10-11H,8-9,12H2,1H3,(H,26,28)
InChIKeyGSWDOBBEGMJGDR-UHFFFAOYSA-N
XLogP5.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide (CID 68759725) is N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide is CC(=O)NCCc1ccc2cc(Oc3ccc(OCC(F)(F)F)cc3Cl)ccc2n1.
What is the InChIKey of N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
The InChIKey is GSWDOBBEGMJGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-13(28)26-9-8-15-3-2-14-10-17(4-6-19(14)27-15)30-20-7-5-16(11-18(20)22)29-12-21(23,24)25/h2-7,10-11H,8-9,12H2,1H3,(H,26,28).
What are the key properties of N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide has a molecular weight of 438.83 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 68759725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).