3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide

C33H26ClF6N3O4 — CID 122362807

IUPAC3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(C2=C(NC(=O)c3cc(-c4ccccc4Cl)no3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C33H26ClF6N3O4/c1-19-7-9-20(10-8-19)24-18-31(33(38,39)40,21-11-13-22(14-12-21)46-16-4-15-32(35,36)37)42-30(45)28(24)41-29(44)27-17-26(43-47-27)23-5-2-3-6-25(23)34/h2-3,5-14,17H,4,15-16,18H2,1H3,(H,41,44)(H,42,45)
InChIKeyYDYMZQXZHDTDEG-UHFFFAOYSA-N
MW678.03 g/mol
LogP8.14
Rot. Bonds9

About 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide

3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide (PubChem CID 122362807) has the molecular formula C33H26ClF6N3O4 and a molecular weight of 678.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
PubChem CID122362807
Molecular FormulaC33H26ClF6N3O4
Molecular Weight678.03 g/mol
Exact Mass677.15
IUPAC Name3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(C2=C(NC(=O)c3cc(-c4ccccc4Cl)no3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C33H26ClF6N3O4/c1-19-7-9-20(10-8-19)24-18-31(33(38,39)40,21-11-13-22(14-12-21)46-16-4-15-32(35,36)37)42-30(45)28(24)41-29(44)27-17-26(43-47-27)23-5-2-3-6-25(23)34/h2-3,5-14,17H,4,15-16,18H2,1H3,(H,41,44)(H,42,45)
InChIKeyYDYMZQXZHDTDEG-UHFFFAOYSA-N
XLogP8.14
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.03
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-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-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide (CID 122362807) is 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide is Cc1ccc(C2=C(NC(=O)c3cc(-c4ccccc4Cl)no3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is YDYMZQXZHDTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF6N3O4/c1-19-7-9-20(10-8-19)24-18-31(33(38,39)40,21-11-13-22(14-12-21)46-16-4-15-32(35,36)37)42-30(45)28(24)41-29(44)27-17-26(43-47-27)23-5-2-3-6-25(23)34/h2-3,5-14,17H,4,15-16,18H2,1H3,(H,41,44)(H,42,45).
What are the key properties of 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?
3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 678.03 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122362807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).