2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide

C22H22Cl2FN3O3 — CID 42829401

IUPAC2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
SMILESCOCCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H22Cl2FN3O3/c1-30-9-8-26-22(29)20-14-31-21(27-20)13-28(11-15-2-5-17(25)6-3-15)12-16-4-7-18(23)19(24)10-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,26,29)
InChIKeyVRQUKRUFBZSRSP-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.70
Rot. Bonds10

About 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide

2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42829401) has the molecular formula C22H22Cl2FN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
PubChem CID42829401
Molecular FormulaC22H22Cl2FN3O3
Molecular Weight466.34 g/mol
Exact Mass465.10
IUPAC Name2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
SMILESCOCCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H22Cl2FN3O3/c1-30-9-8-26-22(29)20-14-31-21(27-20)13-28(11-15-2-5-17(25)6-3-15)12-16-4-7-18(23)19(24)10-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,26,29)
InChIKeyVRQUKRUFBZSRSP-UHFFFAOYSA-N
XLogP4.70
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46000364
2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 42834337
2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42833142
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 42831475
N-[(2S)-butan-2-yl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93097615
N-[(2R)-butan-2-yl]-2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93156787
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[(4-fluorophenyl)methyl-[(3-methylphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000365
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46000278
2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42829420
2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42829332
N-(2-methoxyethyl)-2-[[(3-methoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834784

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide (CID 42829401) is 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide is COCCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is VRQUKRUFBZSRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O3/c1-30-9-8-26-22(29)20-14-31-21(27-20)13-28(11-15-2-5-17(25)6-3-15)12-16-4-7-18(23)19(24)10-16/h2-7,10,14H,8-9,11-13H2,1H3,(H,26,29).
What are the key properties of 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide?
2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 466.34 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42829401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).