tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate

C23H26F2IN3O3 — CID 143767052

IUPACtert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H](I)C(=O)N(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H26F2IN3O3/c1-23(2,3)32-22(31)28-19-13-18(26)21(30)29(11-9-15-6-4-5-10-27-15)20(19)16-12-14(24)7-8-17(16)25/h4-8,10,12,18-20H,9,11,13H2,1-3H3,(H,28,31)/t18-,19?,20+/m0/s1
InChIKeyIURSLJSXKFQPNI-SJBAFXMYSA-N
MW557.38 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate

tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate (PubChem CID 143767052) has the molecular formula C23H26F2IN3O3 and a molecular weight of 557.38 g/mol. Its IUPAC name is tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
PubChem CID143767052
Molecular FormulaC23H26F2IN3O3
Molecular Weight557.38 g/mol
Exact Mass557.10
IUPAC Nametert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H](I)C(=O)N(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H26F2IN3O3/c1-23(2,3)32-22(31)28-19-13-18(26)21(30)29(11-9-15-6-4-5-10-27-15)20(19)16-12-14(24)7-8-17(16)25/h4-8,10,12,18-20H,9,11,13H2,1-3H3,(H,28,31)/t18-,19?,20+/m0/s1
InChIKeyIURSLJSXKFQPNI-SJBAFXMYSA-N
XLogP4.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate (CID 143767052) is tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1C[C@H](I)C(=O)N(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
The InChIKey is IURSLJSXKFQPNI-SJBAFXMYSA-N. The full InChI is InChI=1S/C23H26F2IN3O3/c1-23(2,3)32-22(31)28-19-13-18(26)21(30)29(11-9-15-6-4-5-10-27-15)20(19)16-12-14(24)7-8-17(16)25/h4-8,10,12,18-20H,9,11,13H2,1-3H3,(H,28,31)/t18-,19?,20+/m0/s1.
What are the key properties of tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate has a molecular weight of 557.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,5S)-2-(2,5-difluorophenyl)-5-iodo-6-oxo-1-(2-pyridin-2-ylethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 143767052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).