tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate

C22H26ClFN2O3 — CID 134611213

IUPACtert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H26ClFN2O3/c1-22(2,3)29-21(27)26-11-9-15(10-12-26)19-5-4-6-20(25-19)28-14-16-7-8-17(23)13-18(16)24/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyIYOSJVKZFUGRSS-UHFFFAOYSA-N
MW420.91 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 134611213) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID134611213
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Nametert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H26ClFN2O3/c1-22(2,3)29-21(27)26-11-9-15(10-12-26)19-5-4-6-20(25-19)28-14-16-7-8-17(23)13-18(16)24/h4-8,13,15H,9-12,14H2,1-3H3
InChIKeyIYOSJVKZFUGRSS-UHFFFAOYSA-N
XLogP5.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.91
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]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

Related Compounds

(2S)-4-[(4-chlorophenyl)methyl]-2-[(6-fluoro-2-pyridinyl)oxymethyl]morpholine
CID 127028182
6-(4-Chlorophenyl)-2-(4-fluorophenoxy)pyridine-3-carbonitrile
CID 2765245
(E)-3-(6-((4-(6-((4-chloro-2-fluorobenzyl)oxy)pyridin-2-yl)piperidin-1-yl)methyl)pyridin-3-yl)acrylic acid
CID 163644973
1-[4-(13-Chloro-5-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 18715386
US10030012, Example 72
CID 78318317
2-(4-Fluorophenyl)-1-(4-((6-methylpyridin-2-yl)oxy)piperidin-1-yl)ethanone
CID 71799566
1-[4-(6-Phenoxypyridin-2-YL)piperidin-1-YL]ethanone
CID 95821984
2-cyclopropyl-6-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridine
CID 166625367
ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate
CID 177381019
Tert-butyl 4-(6-((4-cyano-2-fluorobenzyl)oxy)pyridin-2-yl)piperidine-1-carboxylate
CID 134611212
2-[1-[2-Chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenyl]piperidin-4-yl]acetic acid
CID 121446903
2-[1-[2-Chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenyl]piperidin-4-yl]acetic acid
CID 121447314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate (CID 134611213) is tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is IYOSJVKZFUGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-22(2,3)29-21(27)26-11-9-15(10-12-26)19-5-4-6-20(25-19)28-14-16-7-8-17(23)13-18(16)24/h4-8,13,15H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 420.91 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 134611213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).