6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid

C21H22F3N3O4 — CID 11568303

IUPAC6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F3N3O4/c1-3-5-14-16(8-7-15-18(14)31-26-19(15)21(22,23)24)30-11-4-10-27(2)17-9-6-13(12-25-17)20(28)29/h6-9,12H,3-5,10-11H2,1-2H3,(H,28,29)
InChIKeyMFYGZPCHPKZPOX-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.80
Rot. Bonds9

About 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid

6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid (PubChem CID 11568303) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid
PubChem CID11568303
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H22F3N3O4/c1-3-5-14-16(8-7-15-18(14)31-26-19(15)21(22,23)24)30-11-4-10-27(2)17-9-6-13(12-25-17)20(28)29/h6-9,12H,3-5,10-11H2,1-2H3,(H,28,29)
InChIKeyMFYGZPCHPKZPOX-UHFFFAOYSA-N
XLogP4.80
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid (CID 11568303) is 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid is CCCc1c(OCCCN(C)c2ccc(C(=O)O)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid?
The InChIKey is MFYGZPCHPKZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-3-5-14-16(8-7-15-18(14)31-26-19(15)21(22,23)24)30-11-4-10-27(2)17-9-6-13(12-25-17)20(28)29/h6-9,12H,3-5,10-11H2,1-2H3,(H,28,29).
What are the key properties of 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid?
6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid has a molecular weight of 437.42 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11568303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).