N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C33H26F4N2O3 — CID 122362710

IUPACN-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(F)cc3)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C33H26F4N2O3/c1-21-7-9-23(10-8-21)28-19-32(33(35,36)37,24-11-17-27(18-12-24)42-20-22-5-3-2-4-6-22)39-31(41)29(28)30(40)38-26-15-13-25(34)14-16-26/h2-18H,19-20H2,1H3,(H,38,40)(H,39,41)
InChIKeyORGWHBXUXVTCFE-UHFFFAOYSA-N
MW574.57 g/mol
LogP7.08
Rot. Bonds7

About N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362710) has the molecular formula C33H26F4N2O3 and a molecular weight of 574.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122362710
Molecular FormulaC33H26F4N2O3
Molecular Weight574.57 g/mol
Exact Mass574.19
IUPAC NameN-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3ccc(F)cc3)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C33H26F4N2O3/c1-21-7-9-23(10-8-21)28-19-32(33(35,36)37,24-11-17-27(18-12-24)42-20-22-5-3-2-4-6-22)39-31(41)29(28)30(40)38-26-15-13-25(34)14-16-26/h2-18H,19-20H2,1H3,(H,38,40)(H,39,41)
InChIKeyORGWHBXUXVTCFE-UHFFFAOYSA-N
XLogP7.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-N-methylsulfonyl-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122511048
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733
N-[4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-2-methylsulfonylacetamide
CID 122362882
1-[1-(4-methylphenyl)cyclopropyl]-3-(4-phenylmethoxyphenyl)urea
CID 113215329
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 113214398
4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552
5-[(4-fluorophenoxy)methyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 19413095
3-(4-methylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7963977
3-(4-ethoxyphenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856766
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756
4-[(4-fluorophenoxy)methyl]-5-methyl-N-(4-phenylphenyl)-1,2-oxazole-3-carboxamide
CID 19445338

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362710) is N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)Nc3ccc(F)cc3)C(=O)NC(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is ORGWHBXUXVTCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F4N2O3/c1-21-7-9-23(10-8-21)28-19-32(33(35,36)37,24-11-17-27(18-12-24)42-20-22-5-3-2-4-6-22)39-31(41)29(28)30(40)38-26-15-13-25(34)14-16-26/h2-18H,19-20H2,1H3,(H,38,40)(H,39,41).
What are the key properties of N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 574.57 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(4-methylphenyl)-6-oxo-2-(4-phenylmethoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122362710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).