5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

C27H22F3N3O3 — CID 24821572

IUPAC5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
SMILESCN(Cc1cccc(-c2ccc(COc3cncc(C(=O)O)c3)cc2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H22F3N3O3/c1-33(25-10-9-23(14-32-25)27(28,29)30)16-19-3-2-4-21(11-19)20-7-5-18(6-8-20)17-36-24-12-22(26(34)35)13-31-15-24/h2-15H,16-17H2,1H3,(H,34,35)
InChIKeyRBEPDUYNAODCLC-UHFFFAOYSA-N
MW493.49 g/mol
LogP6.08
Rot. Bonds8

About 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid

5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid (PubChem CID 24821572) has the molecular formula C27H22F3N3O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
PubChem CID24821572
Molecular FormulaC27H22F3N3O3
Molecular Weight493.49 g/mol
Exact Mass493.16
IUPAC Name5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
SMILESCN(Cc1cccc(-c2ccc(COc3cncc(C(=O)O)c3)cc2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H22F3N3O3/c1-33(25-10-9-23(14-32-25)27(28,29)30)16-19-3-2-4-21(11-19)20-7-5-18(6-8-20)17-36-24-12-22(26(34)35)13-31-15-24/h2-15H,16-17H2,1H3,(H,34,35)
InChIKeyRBEPDUYNAODCLC-UHFFFAOYSA-N
XLogP6.08
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid (CID 24821572) is 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid is CN(Cc1cccc(-c2ccc(COc3cncc(C(=O)O)c3)cc2)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is RBEPDUYNAODCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3/c1-33(25-10-9-23(14-32-25)27(28,29)30)16-19-3-2-4-21(11-19)20-7-5-18(6-8-20)17-36-24-12-22(26(34)35)13-31-15-24/h2-15H,16-17H2,1H3,(H,34,35).
What are the key properties of 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid?
5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 24821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).