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

C32H30F6N2O3 — CID 122362713

IUPAC4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NCCc3ccccc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C32H30F6N2O3/c1-21-8-10-23(11-9-21)26-20-30(32(36,37)38,24-12-14-25(15-13-24)43-19-5-17-31(33,34)35)40-29(42)27(26)28(41)39-18-16-22-6-3-2-4-7-22/h2-4,6-15H,5,16-20H2,1H3,(H,39,41)(H,40,42)
InChIKeyRMLPETRTIGGOJW-UHFFFAOYSA-N
MW604.59 g/mol
LogP6.81
Rot. Bonds10

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

4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362713) has the molecular formula C32H30F6N2O3 and a molecular weight of 604.59 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122362713
Molecular FormulaC32H30F6N2O3
Molecular Weight604.59 g/mol
Exact Mass604.22
IUPAC Name4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)NCCc3ccccc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C32H30F6N2O3/c1-21-8-10-23(11-9-21)26-20-30(32(36,37)38,24-12-14-25(15-13-24)43-19-5-17-31(33,34)35)40-29(42)27(26)28(41)39-18-16-22-6-3-2-4-7-22/h2-4,6-15H,5,16-20H2,1H3,(H,39,41)(H,40,42)
InChIKeyRMLPETRTIGGOJW-UHFFFAOYSA-N
XLogP6.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.81
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-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362713) is 4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-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-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)NCCc3ccccc3)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-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is RMLPETRTIGGOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O3/c1-21-8-10-23(11-9-21)26-20-30(32(36,37)38,24-12-14-25(15-13-24)43-19-5-17-31(33,34)35)40-29(42)27(26)28(41)39-18-16-22-6-3-2-4-7-22/h2-4,6-15H,5,16-20H2,1H3,(H,39,41)(H,40,42).
What are the key properties of 4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
4-(4-methylphenyl)-6-oxo-N-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 604.59 g/mol, XLogP of 6.81, 10 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-(2-phenylethyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122362713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).