methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate

C23H25Cl2FN2O2 — CID 166534584

IUPACmethyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)c(F)c2)CC1
InChIInChI=1S/C23H25Cl2FN2O2/c1-30-23(29)16-7-9-27(10-8-16)12-15-5-6-21(20(26)11-15)28-13-17(14-28)22-18(24)3-2-4-19(22)25/h2-6,11,16-17H,7-10,12-14H2,1H3
InChIKeyPYOCPYLIYOAMLV-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.12
Rot. Bonds5

About methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate

methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate (PubChem CID 166534584) has the molecular formula C23H25Cl2FN2O2 and a molecular weight of 451.37 g/mol. Its IUPAC name is methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
PubChem CID166534584
Molecular FormulaC23H25Cl2FN2O2
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Namemethyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)c(F)c2)CC1
InChIInChI=1S/C23H25Cl2FN2O2/c1-30-23(29)16-7-9-27(10-8-16)12-15-5-6-21(20(26)11-15)28-13-17(14-28)22-18(24)3-2-4-19(22)25/h2-6,11,16-17H,7-10,12-14H2,1H3
InChIKeyPYOCPYLIYOAMLV-UHFFFAOYSA-N
XLogP5.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid
CID 175982107
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
methyl 1-[[6-[1-(2,6-dichlorophenyl)azetidin-3-yl]-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534897
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4,6-dimethyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534649
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
methyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-4-carboxylate
CID 63383148
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
methyl 4-[(3-carbamoylpyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 103749383
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534874
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate (CID 166534584) is methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)c(F)c2)CC1.
What is the InChIKey of methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate?
The InChIKey is PYOCPYLIYOAMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O2/c1-30-23(29)16-7-9-27(10-8-16)12-15-5-6-21(20(26)11-15)28-13-17(14-28)22-18(24)3-2-4-19(22)25/h2-6,11,16-17H,7-10,12-14H2,1H3.
What are the key properties of methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate?
methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate has a molecular weight of 451.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).