methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

C26H22F3N3O3 — CID 145013791

IUPACmethyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(OCc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C26H22F3N3O3/c1-16(18-5-7-20(8-6-18)25(33)34-2)32-23-22-19(11-13-30-23)12-14-31-24(22)35-15-17-3-9-21(10-4-17)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,32)/t16-/m0/s1
InChIKeyQZWXAJIVQIINEH-INIZCTEOSA-N
MW481.47 g/mol
LogP6.19
Rot. Bonds7

About methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (PubChem CID 145013791) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
PubChem CID145013791
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Namemethyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(OCc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C26H22F3N3O3/c1-16(18-5-7-20(8-6-18)25(33)34-2)32-23-22-19(11-13-30-23)12-14-31-24(22)35-15-17-3-9-21(10-4-17)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,32)/t16-/m0/s1
InChIKeyQZWXAJIVQIINEH-INIZCTEOSA-N
XLogP6.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.19
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-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (CID 145013791) is methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(OCc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
The InChIKey is QZWXAJIVQIINEH-INIZCTEOSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-16(18-5-7-20(8-6-18)25(33)34-2)32-23-22-19(11-13-30-23)12-14-31-24(22)35-15-17-3-9-21(10-4-17)26(27,28)29/h3-14,16H,15H2,1-2H3,(H,30,32)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate has a molecular weight of 481.47 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 145013791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).