4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C30H26F6N2O3 — CID 122362715

IUPAC4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccccc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C30H26F6N2O3/c1-19-8-10-20(11-9-19)24-18-28(30(34,35)36,21-12-14-23(15-13-21)41-17-5-16-29(31,32)33)38-27(40)25(24)26(39)37-22-6-3-2-4-7-22/h2-4,6-15H,5,16-18H2,1H3,(H,37,39)(H,38,40)
InChIKeyWOTADNPUQOERCL-UHFFFAOYSA-N
MW576.54 g/mol
LogP7.09
Rot. Bonds8

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

4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362715) has the molecular formula C30H26F6N2O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122362715
Molecular FormulaC30H26F6N2O3
Molecular Weight576.54 g/mol
Exact Mass576.18
IUPAC Name4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccccc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C30H26F6N2O3/c1-19-8-10-20(11-9-19)24-18-28(30(34,35)36,21-12-14-23(15-13-21)41-17-5-16-29(31,32)33)38-27(40)25(24)26(39)37-22-6-3-2-4-7-22/h2-4,6-15H,5,16-18H2,1H3,(H,37,39)(H,38,40)
InChIKeyWOTADNPUQOERCL-UHFFFAOYSA-N
XLogP7.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362715) is 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)Nc3ccccc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is WOTADNPUQOERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2O3/c1-19-8-10-20(11-9-19)24-18-28(30(34,35)36,21-12-14-23(15-13-21)41-17-5-16-29(31,32)33)38-27(40)25(24)26(39)37-22-6-3-2-4-7-22/h2-4,6-15H,5,16-18H2,1H3,(H,37,39)(H,38,40).
What are the key properties of 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 576.54 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-N-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122362715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).