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

C31H25F9N2O4 — CID 78120767

IUPAC4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C31H25F9N2O4/c1-18-3-5-19(6-4-18)24-17-28(30(35,36)37,20-7-11-22(12-8-20)45-16-2-15-29(32,33)34)42-27(44)25(24)26(43)41-21-9-13-23(14-10-21)46-31(38,39)40/h3-14H,2,15-17H2,1H3,(H,41,43)(H,42,44)
InChIKeyGKAVUAJEZWYTNG-UHFFFAOYSA-N
MW660.53 g/mol
LogP7.98
Rot. Bonds9

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

4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 78120767) has the molecular formula C31H25F9N2O4 and a molecular weight of 660.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID78120767
Molecular FormulaC31H25F9N2O4
Molecular Weight660.53 g/mol
Exact Mass660.17
IUPAC Name4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C31H25F9N2O4/c1-18-3-5-19(6-4-18)24-17-28(30(35,36)37,20-7-11-22(12-8-20)45-16-2-15-29(32,33)34)42-27(44)25(24)26(43)41-21-9-13-23(14-10-21)46-31(38,39)40/h3-14H,2,15-17H2,1H3,(H,41,43)(H,42,44)
InChIKeyGKAVUAJEZWYTNG-UHFFFAOYSA-N
XLogP7.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.53
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 78120767) is 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)Nc3ccc(OC(F)(F)F)cc3)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-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is GKAVUAJEZWYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F9N2O4/c1-18-3-5-19(6-4-18)24-17-28(30(35,36)37,20-7-11-22(12-8-20)45-16-2-15-29(32,33)34)42-27(44)25(24)26(43)41-21-9-13-23(14-10-21)46-31(38,39)40/h3-14H,2,15-17H2,1H3,(H,41,43)(H,42,44).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 660.53 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 78120767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).