tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate

C23H26ClF2NO3 — CID 167388879

IUPACtert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Cc3ccc(Cl)cc3F)ccc2F)CC1
InChIInChI=1S/C23H26ClF2NO3/c1-23(2,3)30-22(28)27-10-8-18(9-11-27)29-21-13-15(4-7-19(21)25)12-16-5-6-17(24)14-20(16)26/h4-7,13-14,18H,8-12H2,1-3H3
InChIKeyIQQNKFNWXYEZLB-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.99
Rot. Bonds4

About tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 167388879) has the molecular formula C23H26ClF2NO3 and a molecular weight of 437.91 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
PubChem CID167388879
Molecular FormulaC23H26ClF2NO3
Molecular Weight437.91 g/mol
Exact Mass437.16
IUPAC Nametert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Cc3ccc(Cl)cc3F)ccc2F)CC1
InChIInChI=1S/C23H26ClF2NO3/c1-23(2,3)30-22(28)27-10-8-18(9-11-27)29-21-13-15(4-7-19(21)25)12-16-5-6-17(24)14-20(16)26/h4-7,13-14,18H,8-12H2,1-3H3
InChIKeyIQQNKFNWXYEZLB-UHFFFAOYSA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate (CID 167388879) is tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Cc3ccc(Cl)cc3F)ccc2F)CC1.
What is the InChIKey of tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is IQQNKFNWXYEZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2NO3/c1-23(2,3)30-22(28)27-10-8-18(9-11-27)29-21-13-15(4-7-19(21)25)12-16-5-6-17(24)14-20(16)26/h4-7,13-14,18H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 167388879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).