4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C26H23ClF3N2O5+ — CID 144970061

IUPAC4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2OC(F)(F)F)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22ClF3N2O5/c1-36-32-14-17(20-13-18(27)7-11-23(20)37-26(28,29)30)6-10-22(32)21(12-15-2-3-15)24(33)31-19-8-4-16(5-9-19)25(34)35/h4-11,13-15,21H,2-3,12H2,1H3,(H-,31,33,34,35)/p+1
InChIKeyWNGLIDDLTVOMKM-UHFFFAOYSA-O
MW535.93 g/mol
LogP5.47
Rot. Bonds9

About 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 144970061) has the molecular formula C26H23ClF3N2O5+ and a molecular weight of 535.93 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID144970061
Molecular FormulaC26H23ClF3N2O5+
Molecular Weight535.93 g/mol
Exact Mass535.12
IUPAC Name4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESCO[n+]1cc(-c2cc(Cl)ccc2OC(F)(F)F)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22ClF3N2O5/c1-36-32-14-17(20-13-18(27)7-11-23(20)37-26(28,29)30)6-10-22(32)21(12-15-2-3-15)24(33)31-19-8-4-16(5-9-19)25(34)35/h4-11,13-15,21H,2-3,12H2,1H3,(H-,31,33,34,35)/p+1
InChIKeyWNGLIDDLTVOMKM-UHFFFAOYSA-O
XLogP5.47
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 118548601
4-[[2-[5-(5-chloro-2-hydrazinylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 144970043
4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970070
4-[[2-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970071
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 134261968
4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid
CID 140845329
4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261902
4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
CID 144970083
4-[[2-[5-[2-(aminomethyl)-5-chlorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-methylbenzoic acid
CID 118548595
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid
CID 134261991
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxycyclohexyl)propanoyl]amino]benzoic acid
CID 134261995
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 134261979

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 144970061) is 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is CO[n+]1cc(-c2cc(Cl)ccc2OC(F)(F)F)ccc1C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is WNGLIDDLTVOMKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22ClF3N2O5/c1-36-32-14-17(20-13-18(27)7-11-23(20)37-26(28,29)30)6-10-22(32)21(12-15-2-3-15)24(33)31-19-8-4-16(5-9-19)25(34)35/h4-11,13-15,21H,2-3,12H2,1H3,(H-,31,33,34,35)/p+1.
What are the key properties of 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 535.93 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 144970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).