3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C23H31F6N3O2 — CID 23640770

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C23H31F6N3O2/c1-3-5-9-32(10-6-4-2)11-7-8-30-21(33)20-15-19(31-34-20)16-12-17(22(24,25)26)14-18(13-16)23(27,28)29/h12-14,20H,3-11,15H2,1-2H3,(H,30,33)
InChIKeyWCUHHEKXISTQOY-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.63
Rot. Bonds12

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 23640770) has the molecular formula C23H31F6N3O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID23640770
Molecular FormulaC23H31F6N3O2
Molecular Weight495.51 g/mol
Exact Mass495.23
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCCCN(CCCC)CCCNC(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C23H31F6N3O2/c1-3-5-9-32(10-6-4-2)11-7-8-30-21(33)20-15-19(31-34-20)16-12-17(22(24,25)26)14-18(13-16)23(27,28)29/h12-14,20H,3-11,15H2,1-2H3,(H,30,33)
InChIKeyWCUHHEKXISTQOY-UHFFFAOYSA-N
XLogP5.63
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-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-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 23640770) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CCCCN(CCCC)CCCNC(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WCUHHEKXISTQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F6N3O2/c1-3-5-9-32(10-6-4-2)11-7-8-30-21(33)20-15-19(31-34-20)16-12-17(22(24,25)26)14-18(13-16)23(27,28)29/h12-14,20H,3-11,15H2,1-2H3,(H,30,33).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dibutylamino)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 23640770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).