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

C22H24F3N3O4 — CID 58688818

IUPACmethyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H24F3N3O4/c1-4-6-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-12-5-11-28(2)18-10-7-14(13-26-18)21(29)30-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyIJRNLGZMANVQOW-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.89
Rot. Bonds9

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

methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate (PubChem CID 58688818) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate
PubChem CID58688818
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namemethyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C22H24F3N3O4/c1-4-6-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-12-5-11-28(2)18-10-7-14(13-26-18)21(29)30-3/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyIJRNLGZMANVQOW-UHFFFAOYSA-N
XLogP4.89
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate (CID 58688818) is methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate is CCCc1c(OCCCN(C)c2ccc(C(=O)OC)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate?
The InChIKey is IJRNLGZMANVQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-4-6-15-17(9-8-16-19(15)32-27-20(16)22(23,24)25)31-12-5-11-28(2)18-10-7-14(13-26-18)21(29)30-3/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate?
methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58688818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).