2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide

C21H15ClFN3O3 — CID 10093068

IUPAC2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(-c2ccc(F)cc2)c2oc(NC(=O)c3ccnc(CCl)c3)nc12
InChIInChI=1S/C21H15ClFN3O3/c1-28-17-7-6-16(12-2-4-14(23)5-3-12)19-18(17)25-21(29-19)26-20(27)13-8-9-24-15(10-13)11-22/h2-10H,11H2,1H3,(H,25,26,27)
InChIKeyPXZBPPZTFIOKGL-UHFFFAOYSA-N
MW411.82 g/mol
LogP5.03
Rot. Bonds5

About 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide

2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide (PubChem CID 10093068) has the molecular formula C21H15ClFN3O3 and a molecular weight of 411.82 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
PubChem CID10093068
Molecular FormulaC21H15ClFN3O3
Molecular Weight411.82 g/mol
Exact Mass411.08
IUPAC Name2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(-c2ccc(F)cc2)c2oc(NC(=O)c3ccnc(CCl)c3)nc12
InChIInChI=1S/C21H15ClFN3O3/c1-28-17-7-6-16(12-2-4-14(23)5-3-12)19-18(17)25-21(29-19)26-20(27)13-8-9-24-15(10-13)11-22/h2-10H,11H2,1H3,(H,25,26,27)
InChIKeyPXZBPPZTFIOKGL-UHFFFAOYSA-N
XLogP5.03
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.82
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide (CID 10093068) is 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide is COc1ccc(-c2ccc(F)cc2)c2oc(NC(=O)c3ccnc(CCl)c3)nc12.
What is the InChIKey of 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
The InChIKey is PXZBPPZTFIOKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3/c1-28-17-7-6-16(12-2-4-14(23)5-3-12)19-18(17)25-21(29-19)26-20(27)13-8-9-24-15(10-13)11-22/h2-10H,11H2,1H3,(H,25,26,27).
What are the key properties of 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide?
2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide has a molecular weight of 411.82 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 10093068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).