N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline

C25H20ClF3N2O2 — CID 155538908

IUPACN-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline
SMILESCCOc1cc(CNc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H20ClF3N2O2/c1-2-32-24-12-16(15-31-19-5-3-4-17(13-19)25(27,28)29)6-9-23(24)33-22-10-11-30-21-14-18(26)7-8-20(21)22/h3-14,31H,2,15H2,1H3
InChIKeyAYIGDVGMMBBGHF-UHFFFAOYSA-N
MW472.89 g/mol
LogP7.71
Rot. Bonds7

About N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline

N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 155538908) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline
PubChem CID155538908
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC NameN-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline
SMILESCCOc1cc(CNc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H20ClF3N2O2/c1-2-32-24-12-16(15-31-19-5-3-4-17(13-19)25(27,28)29)6-9-23(24)33-22-10-11-30-21-14-18(26)7-8-20(21)22/h3-14,31H,2,15H2,1H3
InChIKeyAYIGDVGMMBBGHF-UHFFFAOYSA-N
XLogP7.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline (CID 155538908) is N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline is CCOc1cc(CNc2cccc(C(F)(F)F)c2)ccc1Oc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is AYIGDVGMMBBGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c1-2-32-24-12-16(15-31-19-5-3-4-17(13-19)25(27,28)29)6-9-23(24)33-22-10-11-30-21-14-18(26)7-8-20(21)22/h3-14,31H,2,15H2,1H3.
What are the key properties of N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline?
N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 472.89 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(7-chloroquinolin-4-yl)oxy-3-ethoxyphenyl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 155538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).