methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate

C29H36F2N2O4 — CID 54169201

IUPACmethyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCCCCN2C(=O)OC(C)(C)C2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C29H36F2N2O4/c1-28(2)25(21-12-13-23(30)24(31)20-21)33(27(35)37-28)17-9-5-8-16-32-18-14-29(15-19-32,26(34)36-3)22-10-6-4-7-11-22/h4,6-7,10-13,20,25H,5,8-9,14-19H2,1-3H3
InChIKeyOTUZKEFQBINRQG-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.61
Rot. Bonds9

About methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 54169201) has the molecular formula C29H36F2N2O4 and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
PubChem CID54169201
Molecular FormulaC29H36F2N2O4
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Namemethyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCCCCN2C(=O)OC(C)(C)C2c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C29H36F2N2O4/c1-28(2)25(21-12-13-23(30)24(31)20-21)33(27(35)37-28)17-9-5-8-16-32-18-14-29(15-19-32,26(34)36-3)22-10-6-4-7-11-22/h4,6-7,10-13,20,25H,5,8-9,14-19H2,1-3H3
InChIKeyOTUZKEFQBINRQG-UHFFFAOYSA-N
XLogP5.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(3,4-difluorophenyl)-4-ethyl-5-[formyl-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]amino]-2-oxo-1,6-dihydropyrimidine-3-carboxylate
CID 57156928
methyl 4-[2-[[4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-3-carbonyl]amino]ethylamino]-1-phenylcyclohexane-1-carboxylate
CID 54253775
N-[3-(4-cyano-4-phenylpiperidin-1-yl)-2-fluorophenyl]-2-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]acetamide
CID 139908166
methyl 4-(3-fluorophenyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 10531022
methyl 1-(2,4-difluoro-6-hydroxybenzoyl)-4-phenylpiperidine-4-carboxylate
CID 71883421
(4R)-4-(3,4-difluorophenyl)-3-(6-spiro[fluorene-9,4'-piperidine]-1'-ylhexyl)-1,3-oxazolidin-2-one
CID 10142578
3-(3,4-difluorophenyl)-N-[3-(4,4-dimethylpiperidin-1-yl)propyl]morpholine-4-carboxamide
CID 22977444
4-(3,4-difluorophenyl)-6-ethyl-3-[[(3S)-3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)butyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 10651178
methyl 4-[(3,4-difluorophenyl)methyl]-3-[5-(4,4-diphenylpiperidin-1-yl)pentyl]-2-oxo-1H-imidazole-5-carboxylate
CID 15462009
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
CID 11801686
(4S)-4-(3,4-difluorophenyl)-3-(6-spiro[piperidine-4,9'-thioxanthene]-1-ylhexyl)-1,3-oxazolidin-2-one
CID 10187471

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate (CID 54169201) is methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCCCCN2C(=O)OC(C)(C)C2c2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is OTUZKEFQBINRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N2O4/c1-28(2)25(21-12-13-23(30)24(31)20-21)33(27(35)37-28)17-9-5-8-16-32-18-14-29(15-19-32,26(34)36-3)22-10-6-4-7-11-22/h4,6-7,10-13,20,25H,5,8-9,14-19H2,1-3H3.
What are the key properties of methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[4-(3,4-difluorophenyl)-5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 54169201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).