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

C31H25F9N2O3 — CID 90304710

IUPAC4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C31H25F9N2O3/c1-18-3-5-19(6-4-18)24-17-28(31(38,39)40,20-9-13-23(14-10-20)45-16-2-15-29(32,33)34)42-27(44)25(24)26(43)41-22-11-7-21(8-12-22)30(35,36)37/h3-14H,2,15-17H2,1H3,(H,41,43)(H,42,44)
InChIKeyYRBZGMMXPRVOGF-UHFFFAOYSA-N
MW644.53 g/mol
LogP8.11
Rot. Bonds8

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

4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide (PubChem CID 90304710) has the molecular formula C31H25F9N2O3 and a molecular weight of 644.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide
PubChem CID90304710
Molecular FormulaC31H25F9N2O3
Molecular Weight644.53 g/mol
Exact Mass644.17
IUPAC Name4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(C(F)(F)F)cc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C31H25F9N2O3/c1-18-3-5-19(6-4-18)24-17-28(31(38,39)40,20-9-13-23(14-10-20)45-16-2-15-29(32,33)34)42-27(44)25(24)26(43)41-22-11-7-21(8-12-22)30(35,36)37/h3-14H,2,15-17H2,1H3,(H,41,43)(H,42,44)
InChIKeyYRBZGMMXPRVOGF-UHFFFAOYSA-N
XLogP8.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 58.11
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-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide (CID 90304710) is 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)Nc3ccc(C(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]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
The InChIKey is YRBZGMMXPRVOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F9N2O3/c1-18-3-5-19(6-4-18)24-17-28(31(38,39)40,20-9-13-23(14-10-20)45-16-2-15-29(32,33)34)42-27(44)25(24)26(43)41-22-11-7-21(8-12-22)30(35,36)37/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]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide has a molecular weight of 644.53 g/mol, XLogP of 8.11, 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-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 90304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).