N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C21H19F3N4O4 — CID 166154893

IUPACN-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19F3N4O4/c1-27(2)12-11-25-19(29)17-18(15-5-3-4-6-16(15)28(30)31)32-20(26-17)13-7-9-14(10-8-13)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyZAULIAGDSGUDAT-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166154893) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID166154893
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC NameN-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19F3N4O4/c1-27(2)12-11-25-19(29)17-18(15-5-3-4-6-16(15)28(30)31)32-20(26-17)13-7-9-14(10-8-13)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyZAULIAGDSGUDAT-UHFFFAOYSA-N
XLogP4.23
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-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

5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154806
5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154903
N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154728
5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154765
N-[2-(dimethylamino)ethyl]-5-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154842
2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 166154744
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695670
2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972415
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166234
4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide
CID 175986787

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 166154893) is N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is CN(C)CCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ZAULIAGDSGUDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-27(2)12-11-25-19(29)17-18(15-5-3-4-6-16(15)28(30)31)32-20(26-17)13-7-9-14(10-8-13)21(22,23)24/h3-10H,11-12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 448.40 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).