2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C23H19F3N2O5 — CID 146099189

IUPAC2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C23H19F3N2O5/c24-23(25,26)33-18-8-6-15(7-9-18)11-20(22(30)31)28-21(29)17-4-1-5-19(12-17)32-14-16-3-2-10-27-13-16/h1-10,12-13,20H,11,14H2,(H,28,29)(H,30,31)
InChIKeyBDDVZGKIEPUAGZ-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.98
Rot. Bonds9

About 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 146099189) has the molecular formula C23H19F3N2O5 and a molecular weight of 460.41 g/mol. Its IUPAC name is 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID146099189
Molecular FormulaC23H19F3N2O5
Molecular Weight460.41 g/mol
Exact Mass460.12
IUPAC Name2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIInChI=1S/C23H19F3N2O5/c24-23(25,26)33-18-8-6-15(7-9-18)11-20(22(30)31)28-21(29)17-4-1-5-19(12-17)32-14-16-3-2-10-27-13-16/h1-10,12-13,20H,11,14H2,(H,28,29)(H,30,31)
InChIKeyBDDVZGKIEPUAGZ-UHFFFAOYSA-N
XLogP3.98
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 44560792
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 44560793
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560794
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
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hnpsPLA2-IIa Inhibitor, 2f
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 146099189) is 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1.
What is the InChIKey of 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is BDDVZGKIEPUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5/c24-23(25,26)33-18-8-6-15(7-9-18)11-20(22(30)31)28-21(29)17-4-1-5-19(12-17)32-14-16-3-2-10-27-13-16/h1-10,12-13,20H,11,14H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 460.41 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 146099189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).