methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

C25H19ClF3N3O3 — CID 145013813

IUPACmethyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3c(Cl)cnc(Oc4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C25H19ClF3N3O3/c1-14(15-6-8-16(9-7-15)24(33)34-2)32-22-21-19(10-11-30-22)20(26)13-31-23(21)35-18-5-3-4-17(12-18)25(27,28)29/h3-14H,1-2H3,(H,30,32)/t14-/m0/s1
InChIKeyWPLGYFDJAQCEIR-AWEZNQCLSA-N
MW501.89 g/mol
LogP7.05
Rot. Bonds6

About methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (PubChem CID 145013813) has the molecular formula C25H19ClF3N3O3 and a molecular weight of 501.89 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
PubChem CID145013813
Molecular FormulaC25H19ClF3N3O3
Molecular Weight501.89 g/mol
Exact Mass501.11
IUPAC Namemethyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3c(Cl)cnc(Oc4cccc(C(F)(F)F)c4)c23)cc1
InChIInChI=1S/C25H19ClF3N3O3/c1-14(15-6-8-16(9-7-15)24(33)34-2)32-22-21-19(10-11-30-22)20(26)13-31-23(21)35-18-5-3-4-17(12-18)25(27,28)29/h3-14H,1-2H3,(H,30,32)/t14-/m0/s1
InChIKeyWPLGYFDJAQCEIR-AWEZNQCLSA-N
XLogP7.05
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (CID 145013813) is methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3c(Cl)cnc(Oc4cccc(C(F)(F)F)c4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The InChIKey is WPLGYFDJAQCEIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3/c1-14(15-6-8-16(9-7-15)24(33)34-2)32-22-21-19(10-11-30-22)20(26)13-31-23(21)35-18-5-3-4-17(12-18)25(27,28)29/h3-14H,1-2H3,(H,30,32)/t14-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate has a molecular weight of 501.89 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 145013813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).