methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C36H40FN3O3 — CID 21354754

IUPACmethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)cc1
InChIInChI=1S/C36H40FN3O3/c1-25-31(33(27-15-17-30(37)18-16-27)32(26(2)39-25)35(42)43-3)34(41)38-21-10-22-40-23-19-36(20-24-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,39H,10,19-24H2,1-3H3,(H,38,41)
InChIKeyLHSUVRHNCXKGRK-UHFFFAOYSA-N
MW581.73 g/mol
LogP5.82
Rot. Bonds9

About methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 21354754) has the molecular formula C36H40FN3O3 and a molecular weight of 581.73 g/mol. Its IUPAC name is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID21354754
Molecular FormulaC36H40FN3O3
Molecular Weight581.73 g/mol
Exact Mass581.31
IUPAC Namemethyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)cc1
InChIInChI=1S/C36H40FN3O3/c1-25-31(33(27-15-17-30(37)18-16-27)32(26(2)39-25)35(42)43-3)34(41)38-21-10-22-40-23-19-36(20-24-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,39H,10,19-24H2,1-3H3,(H,38,41)
InChIKeyLHSUVRHNCXKGRK-UHFFFAOYSA-N
XLogP5.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-naphthalen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 10508016
Methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 10627021
Methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10651654
Methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10674896
Methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10793665
methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-2,3,4,6,7,8,9,10-octahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 5306278
ethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 118731816
methyl 6-(3-fluorophenyl)-4,7-dioxo-2,3,4,6,7,8,9,10-octahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 16585293
Ethyl 2-methyl-5-oxo-6-(3-piperidin-1-ylpropyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 13389018
Methyl (+/-)-4-(2-fluorophenyl)-1,4,5,6-tetrahydro-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 13603462
Octyl 4-(2-fluorophenyl)-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 14627919
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19017597

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 21354754) is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LHSUVRHNCXKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O3/c1-25-31(33(27-15-17-30(37)18-16-27)32(26(2)39-25)35(42)43-3)34(41)38-21-10-22-40-23-19-36(20-24-40,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,33,39H,10,19-24H2,1-3H3,(H,38,41).
What are the key properties of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 581.73 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21354754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).