3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

C22H22F3N3O2 — CID 46097234

IUPAC3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2cccc(C(F)(F)F)c2)c1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C22H22F3N3O2/c1-15-19(20(30-27-15)16-8-6-9-17(14-16)22(23,24)25)21(29)26-12-7-13-28(2)18-10-4-3-5-11-18/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,26,29)
InChIKeyCYCHVSWVBAGRNJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.93
Rot. Bonds7

About 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide

3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 46097234) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID46097234
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2cccc(C(F)(F)F)c2)c1C(=O)NCCCN(C)c1ccccc1
InChIInChI=1S/C22H22F3N3O2/c1-15-19(20(30-27-15)16-8-6-9-17(14-16)22(23,24)25)21(29)26-12-7-13-28(2)18-10-4-3-5-11-18/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,26,29)
InChIKeyCYCHVSWVBAGRNJ-UHFFFAOYSA-N
XLogP4.93
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide (CID 46097234) is 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide is Cc1noc(-c2cccc(C(F)(F)F)c2)c1C(=O)NCCCN(C)c1ccccc1.
What is the InChIKey of 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is CYCHVSWVBAGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-19(20(30-27-15)16-8-6-9-17(14-16)22(23,24)25)21(29)26-12-7-13-28(2)18-10-4-3-5-11-18/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,26,29).
What are the key properties of 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide?
3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(N-methylanilino)propyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46097234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).