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

C31H28F6N2O3 — CID 122362733

IUPACN,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C31H28F6N2O3/c1-19-4-8-21(9-5-19)25-18-29(31(35,36)37,22-10-14-24(15-11-22)42-17-3-16-30(32,33)34)39-28(41)26(25)27(40)38-23-12-6-20(2)7-13-23/h4-15H,3,16-18H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyHBWGSZZXRWSMSM-UHFFFAOYSA-N
MW590.56 g/mol
LogP7.39
Rot. Bonds8

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

N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362733) has the molecular formula C31H28F6N2O3 and a molecular weight of 590.56 g/mol. Its IUPAC name is N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122362733
Molecular FormulaC31H28F6N2O3
Molecular Weight590.56 g/mol
Exact Mass590.20
IUPAC NameN,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C31H28F6N2O3/c1-19-4-8-21(9-5-19)25-18-29(31(35,36)37,22-10-14-24(15-11-22)42-17-3-16-30(32,33)34)39-28(41)26(25)27(40)38-23-12-6-20(2)7-13-23/h4-15H,3,16-18H2,1-2H3,(H,38,40)(H,39,41)
InChIKeyHBWGSZZXRWSMSM-UHFFFAOYSA-N
XLogP7.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 57.39
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 N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362733) is N,4-bis(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,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1.
What is the InChIKey of N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is HBWGSZZXRWSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N2O3/c1-19-4-8-21(9-5-19)25-18-29(31(35,36)37,22-10-14-24(15-11-22)42-17-3-16-30(32,33)34)39-28(41)26(25)27(40)38-23-12-6-20(2)7-13-23/h4-15H,3,16-18H2,1-2H3,(H,38,40)(H,39,41).
What are the key properties of N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 590.56 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122362733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).