tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate

C24H28Cl2F2N2O2 — CID 163303926

IUPACtert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
SMILESC[C@@H]1C[C@](Cc2nc(Cl)ccc2F)(C(=O)OC(C)(C)C)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C24H28Cl2F2N2O2/c1-15-12-24(22(31)32-23(2,3)4,13-19-18(27)8-9-20(26)29-19)10-11-30(15)14-16-6-5-7-17(25)21(16)28/h5-9,15H,10-14H2,1-4H3/t15-,24-/m1/s1
InChIKeyGYRMRGWLOFVWQM-OYLFLEFRSA-N
MW485.40 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate

tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 163303926) has the molecular formula C24H28Cl2F2N2O2 and a molecular weight of 485.40 g/mol. Its IUPAC name is tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
PubChem CID163303926
Molecular FormulaC24H28Cl2F2N2O2
Molecular Weight485.40 g/mol
Exact Mass484.15
IUPAC Nametert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate
SMILESC[C@@H]1C[C@](Cc2nc(Cl)ccc2F)(C(=O)OC(C)(C)C)CCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C24H28Cl2F2N2O2/c1-15-12-24(22(31)32-23(2,3)4,13-19-18(27)8-9-20(26)29-19)10-11-30(15)14-16-6-5-7-17(25)21(16)28/h5-9,15H,10-14H2,1-4H3/t15-,24-/m1/s1
InChIKeyGYRMRGWLOFVWQM-OYLFLEFRSA-N
XLogP6.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate (CID 163303926) is tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate is C[C@@H]1C[C@](Cc2nc(Cl)ccc2F)(C(=O)OC(C)(C)C)CCN1Cc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
The InChIKey is GYRMRGWLOFVWQM-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H28Cl2F2N2O2/c1-15-12-24(22(31)32-23(2,3)4,13-19-18(27)8-9-20(26)29-19)10-11-30(15)14-16-6-5-7-17(25)21(16)28/h5-9,15H,10-14H2,1-4H3/t15-,24-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate?
tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 485.40 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 163303926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).