2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

C22H16ClFN2O2 — CID 53089659

IUPAC2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C22H16ClFN2O2/c23-17-5-1-3-14(9-17)11-21-26-19-8-7-16(12-20(19)28-21)22(27)25-13-15-4-2-6-18(24)10-15/h1-10,12H,11,13H2,(H,25,27)
InChIKeyVAUPQWPEUCYSAL-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.14
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide

2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 53089659) has the molecular formula C22H16ClFN2O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
PubChem CID53089659
Molecular FormulaC22H16ClFN2O2
Molecular Weight394.83 g/mol
Exact Mass394.09
IUPAC Name2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C22H16ClFN2O2/c23-17-5-1-3-14(9-17)11-21-26-19-8-7-16(12-20(19)28-21)22(27)25-13-15-4-2-6-18(24)10-15/h1-10,12H,11,13H2,(H,25,27)
InChIKeyVAUPQWPEUCYSAL-UHFFFAOYSA-N
XLogP5.14
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-benzyl-N-[(3-chlorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089283
2-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089650
2-benzyl-N-[(3-bromophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089385
2-[(3-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 46354275
2-[(3-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-1,3-benzoxazole-6-carboxamide
CID 26335371
2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
CID 42594407
2-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089373
N-[(3-chlorophenyl)methyl]quinoline-6-carboxamide
CID 23653724
N-[(3-chlorophenyl)methyl]-3,4,5-trifluorobenzamide
CID 63188835
N-(3-fluorophenyl)-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 53089407
6-chloro-N-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 24903422
N-[(3-fluorophenyl)methyl]-2,3-bis(furan-2-yl)quinoxaline-6-carboxamide
CID 54583242

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide (CID 53089659) is 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is O=C(NCc1cccc(F)c1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is VAUPQWPEUCYSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2/c23-17-5-1-3-14(9-17)11-21-26-19-8-7-16(12-20(19)28-21)22(27)25-13-15-4-2-6-18(24)10-15/h1-10,12H,11,13H2,(H,25,27).
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide?
2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 394.83 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 53089659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).