tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

C24H26ClFN4O2 — CID 22005501

IUPACtert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Cl)c2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-24(2,3)32-23(31)29-12-9-19(10-13-29)30-15-28-21(16-4-6-18(26)7-5-16)22(30)17-8-11-27-20(25)14-17/h4-8,11,14-15,19H,9-10,12-13H2,1-3H3
InChIKeyBSEXZQMUGCTBOE-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.98
Rot. Bonds3

About tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 22005501) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID22005501
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Cl)c2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-24(2,3)32-23(31)29-12-9-19(10-13-29)30-15-28-21(16-4-6-18(26)7-5-16)22(30)17-8-11-27-20(25)14-17/h4-8,11,14-15,19H,9-10,12-13H2,1-3H3
InChIKeyBSEXZQMUGCTBOE-UHFFFAOYSA-N
XLogP5.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.98
H-Bond Donors ≤ 50
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 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 22005501) is tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BSEXZQMUGCTBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-24(2,3)32-23(31)29-12-9-19(10-13-29)30-15-28-21(16-4-6-18(26)7-5-16)22(30)17-8-11-27-20(25)14-17/h4-8,11,14-15,19H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-chloro-4-pyridinyl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22005501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).