tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate

C23H26Cl2FN3O3 — CID 69094291

IUPACtert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cccc(F)n2)CCN(CNC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H26Cl2FN3O3/c1-22(2,3)32-21(31)23(18-5-4-6-19(26)28-18)9-11-29(12-10-23)14-27-20(30)16-8-7-15(24)13-17(16)25/h4-8,13H,9-12,14H2,1-3H3,(H,27,30)
InChIKeyUIDJNSAHJWYSEP-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate

tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 69094291) has the molecular formula C23H26Cl2FN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate
PubChem CID69094291
Molecular FormulaC23H26Cl2FN3O3
Molecular Weight482.38 g/mol
Exact Mass481.13
IUPAC Nametert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2cccc(F)n2)CCN(CNC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H26Cl2FN3O3/c1-22(2,3)32-21(31)23(18-5-4-6-19(26)28-18)9-11-29(12-10-23)14-27-20(30)16-8-7-15(24)13-17(16)25/h4-8,13H,9-12,14H2,1-3H3,(H,27,30)
InChIKeyUIDJNSAHJWYSEP-UHFFFAOYSA-N
XLogP4.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate (CID 69094291) is tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1(c2cccc(F)n2)CCN(CNC(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is UIDJNSAHJWYSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O3/c1-22(2,3)32-21(31)23(18-5-4-6-19(26)28-18)9-11-29(12-10-23)14-27-20(30)16-8-7-15(24)13-17(16)25/h4-8,13H,9-12,14H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate?
tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 482.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(6-fluoro-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 69094291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).