benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate

C32H34F2IN3O5 — CID 68733292

IUPACbenzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Nc2ccc(F)c(F)c2)CC1.O=C1CCN(C(=O)OCc2ccccc2)C(I)C1
InChIInChI=1S/C19H20F2N2O2.C13H14INO3/c20-17-7-6-16(12-18(17)21)22-15-8-10-23(11-9-15)19(24)25-13-14-4-2-1-3-5-14;14-12-8-11(16)6-7-15(12)13(17)18-9-10-4-2-1-3-5-10/h1-7,12,15,22H,8-11,13H2;1-5,12H,6-9H2
InChIKeyVORGYRGBFBENLO-UHFFFAOYSA-N
MW705.54 g/mol
LogP6.93
Rot. Bonds6

About benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate

benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate (PubChem CID 68733292) has the molecular formula C32H34F2IN3O5 and a molecular weight of 705.54 g/mol. Its IUPAC name is benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate
PubChem CID68733292
Molecular FormulaC32H34F2IN3O5
Molecular Weight705.54 g/mol
Exact Mass705.15
IUPAC Namebenzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Nc2ccc(F)c(F)c2)CC1.O=C1CCN(C(=O)OCc2ccccc2)C(I)C1
InChIInChI=1S/C19H20F2N2O2.C13H14INO3/c20-17-7-6-16(12-18(17)21)22-15-8-10-23(11-9-15)19(24)25-13-14-4-2-1-3-5-14;14-12-8-11(16)6-7-15(12)13(17)18-9-10-4-2-1-3-5-10/h1-7,12,15,22H,8-11,13H2;1-5,12H,6-9H2
InChIKeyVORGYRGBFBENLO-UHFFFAOYSA-N
XLogP6.93
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(5-carbamoyl-2-fluoroanilino)piperidine-1-carboxylate
CID 114280143
benzyl 4-[3-(difluoromethoxy)anilino]piperidine-1-carboxylate
CID 114280142
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl (1S,8S)-8-fluoro-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177267563
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-(1,2,2-tricyanoethenylamino)anilino]piperidine-1-carboxylate
CID 168608705
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate (CID 68733292) is benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Nc2ccc(F)c(F)c2)CC1.O=C1CCN(C(=O)OCc2ccccc2)C(I)C1.
What is the InChIKey of benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate?
The InChIKey is VORGYRGBFBENLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2.C13H14INO3/c20-17-7-6-16(12-18(17)21)22-15-8-10-23(11-9-15)19(24)25-13-14-4-2-1-3-5-14;14-12-8-11(16)6-7-15(12)13(17)18-9-10-4-2-1-3-5-10/h1-7,12,15,22H,8-11,13H2;1-5,12H,6-9H2.
What are the key properties of benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate?
benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate has a molecular weight of 705.54 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate;benzyl 2-iodo-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 68733292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).