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

C22H25ClF2N2O3 — CID 151484896

IUPACtert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H25ClF2N2O3/c1-21(2,3)30-20(28)27-11-9-22(25,10-12-27)18-5-4-6-19(26-18)29-14-15-7-8-16(23)13-17(15)24/h4-8,13H,9-12,14H2,1-3H3
InChIKeyPNFVQKIRINKBFM-UHFFFAOYSA-N
MW438.90 g/mol
LogP5.65
Rot. Bonds4

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

tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 151484896) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
PubChem CID151484896
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Nametert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H25ClF2N2O3/c1-21(2,3)30-20(28)27-11-9-22(25,10-12-27)18-5-4-6-19(26-18)29-14-15-7-8-16(23)13-17(15)24/h4-8,13H,9-12,14H2,1-3H3
InChIKeyPNFVQKIRINKBFM-UHFFFAOYSA-N
XLogP5.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 169090339
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172835767
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 167093664
tert-butyl 4-[3-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162517500
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-hydroxypiperidine-1-carboxylic acid
CID 175742572
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 167388900
tert-butyl 4-[(2,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 163385640
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (CID 151484896) is tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is PNFVQKIRINKBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-21(2,3)30-20(28)27-11-9-22(25,10-12-27)18-5-4-6-19(26-18)29-14-15-7-8-16(23)13-17(15)24/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 438.90 g/mol, XLogP of 5.65, 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]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 151484896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).