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

C21H21ClF3N3O3 — CID 58688760

IUPAC6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)Cl)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H21ClF3N3O3/c1-3-5-14-16(8-7-15-18(14)31-27-19(15)21(23,24)25)30-11-4-10-28(2)17-9-6-13(12-26-17)20(22)29/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyONJDALASLLKLIJ-UHFFFAOYSA-N
MW455.86 g/mol
LogP5.48
Rot. Bonds9

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

6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride (PubChem CID 58688760) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride
PubChem CID58688760
Molecular FormulaC21H21ClF3N3O3
Molecular Weight455.86 g/mol
Exact Mass455.12
IUPAC Name6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride
SMILESCCCc1c(OCCCN(C)c2ccc(C(=O)Cl)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H21ClF3N3O3/c1-3-5-14-16(8-7-15-18(14)31-27-19(15)21(23,24)25)30-11-4-10-28(2)17-9-6-13(12-26-17)20(22)29/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyONJDALASLLKLIJ-UHFFFAOYSA-N
XLogP5.48
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.86
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-carbonyl chloride?
The IUPAC name of 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride (CID 58688760) is 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride.
What is the SMILES notation for 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride?
The canonical SMILES for 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride is CCCc1c(OCCCN(C)c2ccc(C(=O)Cl)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-carbonyl chloride?
The InChIKey is ONJDALASLLKLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-3-5-14-16(8-7-15-18(14)31-27-19(15)21(23,24)25)30-11-4-10-28(2)17-9-6-13(12-26-17)20(22)29/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride?
6-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyridine-3-carbonyl chloride has a molecular weight of 455.86 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 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-carbonyl chloride is sourced from PubChem (CID 58688760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).