2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide

C21H15ClFN3O2 — CID 134796086

IUPAC2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCc1ccccc1F)c1ccc2oc(-c3ccnc(Cl)c3)nc2c1
InChIInChI=1S/C21H15ClFN3O2/c22-19-12-15(8-9-24-19)21-26-17-11-14(5-6-18(17)28-21)20(27)25-10-7-13-3-1-2-4-16(13)23/h1-6,8-9,11-12H,7,10H2,(H,25,27)
InChIKeyXROFNSGHZRQGNH-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.65
Rot. Bonds5

About 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide

2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 134796086) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide
PubChem CID134796086
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC Name2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCc1ccccc1F)c1ccc2oc(-c3ccnc(Cl)c3)nc2c1
InChIInChI=1S/C21H15ClFN3O2/c22-19-12-15(8-9-24-19)21-26-17-11-14(5-6-18(17)28-21)20(27)25-10-7-13-3-1-2-4-16(13)23/h1-6,8-9,11-12H,7,10H2,(H,25,27)
InChIKeyXROFNSGHZRQGNH-UHFFFAOYSA-N
XLogP4.65
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(2-chloro-4-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 134800464
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-4-yl-1,3-benzoxazole-5-carboxamide
CID 134799158
2-chloro-N-[2-(2-fluorophenyl)ethyl]quinoline-6-carboxamide
CID 55731090
N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 110765045
2-[4-(2-fluorophenyl)phenyl]-N-hydroxy-1,3-benzoxazole-5-carboxamide
CID 129283536
2-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 112529343
N-[2-(2-fluorophenyl)ethyl]-2-[2-(2-fluorophenyl)ethylamino]pyridine-4-carboxamide
CID 109172463
4-bromo-3-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 81306937
2-(2-chloroanilino)-N-[2-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 109172487
2-(3-fluorophenyl)-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 42518502
2-chloro-N-[2-[(2,6-difluorobenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 56805447
2-N-(3,5-dimethylphenyl)-4-N-[2-(2-fluorophenyl)ethyl]pyridine-2,4-dicarboxamide
CID 109087957

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide (CID 134796086) is 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide is O=C(NCCc1ccccc1F)c1ccc2oc(-c3ccnc(Cl)c3)nc2c1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is XROFNSGHZRQGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-19-12-15(8-9-24-19)21-26-17-11-14(5-6-18(17)28-21)20(27)25-10-7-13-3-1-2-4-16(13)23/h1-6,8-9,11-12H,7,10H2,(H,25,27).
What are the key properties of 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide?
2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 395.82 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 134796086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).