2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol

C24H19F4N3O2 — CID 118888152

IUPAC2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol
SMILESC[C@H](Nc1nccc2ccnc(Oc3cccc(F)c3)c12)c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C24H19F4N3O2/c1-14(15-5-7-17(8-6-15)21(32)24(26,27)28)31-22-20-16(9-11-29-22)10-12-30-23(20)33-19-4-2-3-18(25)13-19/h2-14,21,32H,1H3,(H,29,31)/t14-,21?/m0/s1
InChIKeyYJQJRHIQDJIFHD-YXWRBFHGSA-N
MW457.43 g/mol
LogP6.33
Rot. Bonds6

About 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol

2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol (PubChem CID 118888152) has the molecular formula C24H19F4N3O2 and a molecular weight of 457.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol
PubChem CID118888152
Molecular FormulaC24H19F4N3O2
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Name2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol
SMILESC[C@H](Nc1nccc2ccnc(Oc3cccc(F)c3)c12)c1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C24H19F4N3O2/c1-14(15-5-7-17(8-6-15)21(32)24(26,27)28)31-22-20-16(9-11-29-22)10-12-30-23(20)33-19-4-2-3-18(25)13-19/h2-14,21,32H,1H3,(H,29,31)/t14-,21?/m0/s1
InChIKeyYJQJRHIQDJIFHD-YXWRBFHGSA-N
XLogP6.33
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol with MolForge

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Related Compounds

2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 118888176
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892
4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013902
2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 118888191
methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888158
methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
CID 118887997
methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888106
methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013813
methyl 4-[(1S)-1-[[8-[[4-(trifluoromethyl)phenyl]methoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013791
2-(3-fluorophenoxy)-3-propan-2-ylpyridine
CID 130395980
4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013893

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol (CID 118888152) is 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol is C[C@H](Nc1nccc2ccnc(Oc3cccc(F)c3)c12)c1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol?
The InChIKey is YJQJRHIQDJIFHD-YXWRBFHGSA-N. The full InChI is InChI=1S/C24H19F4N3O2/c1-14(15-5-7-17(8-6-15)21(32)24(26,27)28)31-22-20-16(9-11-29-22)10-12-30-23(20)33-19-4-2-3-18(25)13-19/h2-14,21,32H,1H3,(H,29,31)/t14-,21?/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol?
2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol has a molecular weight of 457.43 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol is sourced from PubChem (CID 118888152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).