2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide

C25H27F2N3O2 — CID 142162550

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCN(CC)C(=O)c1nc(-c2ccc(C(C)(F)F)cc2)oc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27F2N3O2/c1-6-16-30(7-2)24(31)21-22(17-10-14-20(15-11-17)29(4)5)32-23(28-21)18-8-12-19(13-9-18)25(3,26)27/h6,8-15H,1,7,16H2,2-5H3
InChIKeyJBLUJCJARQLJSQ-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.83
Rot. Bonds8

About 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide

2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide (PubChem CID 142162550) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
PubChem CID142162550
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCN(CC)C(=O)c1nc(-c2ccc(C(C)(F)F)cc2)oc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27F2N3O2/c1-6-16-30(7-2)24(31)21-22(17-10-14-20(15-11-17)29(4)5)32-23(28-21)18-8-12-19(13-9-18)25(3,26)27/h6,8-15H,1,7,16H2,2-5H3
InChIKeyJBLUJCJARQLJSQ-UHFFFAOYSA-N
XLogP5.83
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
CID 142162458
2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 142162430
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166234
[5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
CID 70167063
ethyl 2-(4-tert-butylphenyl)-5-[4-(methylamino)phenyl]-1,3-oxazole-4-carboxylate
CID 70164872
2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide
CID 142162088
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-methyl-N-phenyl-1,3-oxazole-4-carboxamide
CID 142162601
3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 72636463
N-ethyl-2-fluoro-N-prop-2-enyl-5-(trifluoromethyl)benzamide
CID 80711534
acetamide;4-[2-(4-tert-butylphenyl)-4-methyl-1,3-oxazol-5-yl]-N-methylaniline;bis(prop-1-ene)
CID 142162480
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676571
5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166236

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide (CID 142162550) is 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide is C=CCN(CC)C(=O)c1nc(-c2ccc(C(C)(F)F)cc2)oc1-c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The InChIKey is JBLUJCJARQLJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-6-16-30(7-2)24(31)21-22(17-10-14-20(15-11-17)29(4)5)32-23(28-21)18-8-12-19(13-9-18)25(3,26)27/h6,8-15H,1,7,16H2,2-5H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142162550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).