N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide

C26H21ClFN3O3 — CID 53122936

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C26H21ClFN3O3/c1-2-31(19-8-4-3-5-9-19)26(33)21-11-7-6-10-20(21)24-23(30-16-34-24)25(32)29-15-17-12-13-18(28)14-22(17)27/h3-14,16H,2,15H2,1H3,(H,29,32)
InChIKeyFOZWHUYVJQLGGQ-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.73
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 53122936) has the molecular formula C26H21ClFN3O3 and a molecular weight of 477.92 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID53122936
Molecular FormulaC26H21ClFN3O3
Molecular Weight477.92 g/mol
Exact Mass477.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C26H21ClFN3O3/c1-2-31(19-8-4-3-5-9-19)26(33)21-11-7-6-10-20(21)24-23(30-16-34-24)25(32)29-15-17-12-13-18(28)14-22(17)27/h3-14,16H,2,15H2,1H3,(H,29,32)
InChIKeyFOZWHUYVJQLGGQ-UHFFFAOYSA-N
XLogP5.73
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide
CID 53122934
N-cyclopentyl-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide
CID 53122915
5-[2-[ethyl(phenyl)carbamoyl]phenyl]-N-[(4-propan-2-yloxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 53122944
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide
CID 53122930
N-ethyl-N-phenyl-2-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1,3-oxazol-5-yl]benzamide
CID 53011665
N-[(2-fluorophenyl)methyl]-5-[2-(pyrrolidine-1-carbonyl)phenyl]-1,3-oxazole-4-carboxamide
CID 53122805
N-ethyl-2-[2-[2-(N-ethylanilino)-2-oxoethoxy]phenyl]-N-phenylbenzamide
CID 102087001
2-chloro-N-ethyl-4-fluoro-N-(3-hydroxyphenyl)benzamide
CID 107736178
3-[(2-chlorophenyl)methyl]-1-ethyl-1-phenylurea
CID 108897659
N-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-4-oxopyrazolo[1,5-a]quinoxaline-2-carboxamide
CID 53194257
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
CID 87716601
5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53122961

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide (CID 53122936) is N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide is CCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FOZWHUYVJQLGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O3/c1-2-31(19-8-4-3-5-9-19)26(33)21-11-7-6-10-20(21)24-23(30-16-34-24)25(32)29-15-17-12-13-18(28)14-22(17)27/h3-14,16H,2,15H2,1H3,(H,29,32).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-[2-[ethyl(phenyl)carbamoyl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 53122936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).