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

C30H27F6N3O4 — CID 78120685

IUPACN-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cn1
InChIInChI=1S/C30H27F6N3O4/c1-18-4-6-19(7-5-18)23-16-28(30(34,35)36,20-8-11-22(12-9-20)43-15-3-14-29(31,32)33)39-27(41)25(23)26(40)38-21-10-13-24(42-2)37-17-21/h4-13,17H,3,14-16H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyMVMXTEFREPVTMM-UHFFFAOYSA-N
MW607.55 g/mol
LogP6.49
Rot. Bonds9

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

N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 78120685) has the molecular formula C30H27F6N3O4 and a molecular weight of 607.55 g/mol. Its IUPAC name is N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID78120685
Molecular FormulaC30H27F6N3O4
Molecular Weight607.55 g/mol
Exact Mass607.19
IUPAC NameN-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cn1
InChIInChI=1S/C30H27F6N3O4/c1-18-4-6-19(7-5-18)23-16-28(30(34,35)36,20-8-11-22(12-9-20)43-15-3-14-29(31,32)33)39-27(41)25(23)26(40)38-21-10-13-24(42-2)37-17-21/h4-13,17H,3,14-16H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyMVMXTEFREPVTMM-UHFFFAOYSA-N
XLogP6.49
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 78120685) is N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cn1.
What is the InChIKey of N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is MVMXTEFREPVTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O4/c1-18-4-6-19(7-5-18)23-16-28(30(34,35)36,20-8-11-22(12-9-20)43-15-3-14-29(31,32)33)39-27(41)25(23)26(40)38-21-10-13-24(42-2)37-17-21/h4-13,17H,3,14-16H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 607.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-pyridinyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 78120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).