2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid

C22H19F3N2O5 — CID 126567030

IUPAC2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid
SMILESCOc1cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(C(=O)O)c1OC
InChIInChI=1S/C22H19F3N2O5/c1-30-18-10-15(9-17(21(28)29)20(18)31-2)14-6-7-19(27-12-14)26-11-13-4-3-5-16(8-13)32-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXDQDYLKYKKFTAA-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.97
Rot. Bonds8

About 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid

2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid (PubChem CID 126567030) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid
PubChem CID126567030
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid
SMILESCOc1cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(C(=O)O)c1OC
InChIInChI=1S/C22H19F3N2O5/c1-30-18-10-15(9-17(21(28)29)20(18)31-2)14-6-7-19(27-12-14)26-11-13-4-3-5-16(8-13)32-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXDQDYLKYKKFTAA-UHFFFAOYSA-N
XLogP4.97
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid?
The IUPAC name of 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid (CID 126567030) is 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid is COc1cc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc(C(=O)O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid?
The InChIKey is XDQDYLKYKKFTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-30-18-10-15(9-17(21(28)29)20(18)31-2)14-6-7-19(27-12-14)26-11-13-4-3-5-16(8-13)32-22(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid?
2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid has a molecular weight of 448.40 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 126567030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).