2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

C21H19ClFN3O2 — CID 42834489

IUPAC2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1coc(CN(Cc2ccccc2Cl)C2CC2)n1
InChIInChI=1S/C21H19ClFN3O2/c22-18-4-2-1-3-14(18)11-26(17-9-10-17)12-20-25-19(13-28-20)21(27)24-16-7-5-15(23)6-8-16/h1-8,13,17H,9-12H2,(H,24,27)
InChIKeyLEITWAYYIBVKFY-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.88
Rot. Bonds7

About 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide

2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 42834489) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID42834489
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1coc(CN(Cc2ccccc2Cl)C2CC2)n1
InChIInChI=1S/C21H19ClFN3O2/c22-18-4-2-1-3-14(18)11-26(17-9-10-17)12-20-25-19(13-28-20)21(27)24-16-7-5-15(23)6-8-16/h1-8,13,17H,9-12H2,(H,24,27)
InChIKeyLEITWAYYIBVKFY-UHFFFAOYSA-N
XLogP4.88
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834517
2-[[(4-tert-butylphenyl)methyl-cyclopropylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834555
2-[[benzyl(thiophen-2-ylmethyl)amino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 42829358
5-[[cyclopropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776602
2-[[(4-chlorophenyl)methyl-cyclopropylamino]methyl]-1,3-oxazole-4-carboxylic acid
CID 42798819
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831470
N-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42850775
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051611
2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 24712390
N-benzyl-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834503
2-(3,4-dichlorophenyl)-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 84552881

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 42834489) is 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1coc(CN(Cc2ccccc2Cl)C2CC2)n1.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is LEITWAYYIBVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-18-4-2-1-3-14(18)11-26(17-9-10-17)12-20-25-19(13-28-20)21(27)24-16-7-5-15(23)6-8-16/h1-8,13,17H,9-12H2,(H,24,27).
What are the key properties of 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-cyclopropylamino]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42834489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).