3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one

C30H32ClFN4O5 — CID 171362525

IUPAC3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
SMILESCOCCc1cc(C2NOC(=O)N2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C30H32ClFN4O5/c1-30(23-7-6-21(31)15-24(23)32)39-26-5-3-4-22(27(26)40-30)18-8-11-36(12-9-18)17-25-19(10-13-38-2)14-20(16-33-25)28-34-29(37)41-35-28/h3-7,14-16,18,28,35H,8-13,17H2,1-2H3,(H,34,37)
InChIKeyYBAJEVSSHNUVAQ-UHFFFAOYSA-N
MW583.06 g/mol
LogP5.33
Rot. Bonds8

About 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one

3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171362525) has the molecular formula C30H32ClFN4O5 and a molecular weight of 583.06 g/mol. Its IUPAC name is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
PubChem CID171362525
Molecular FormulaC30H32ClFN4O5
Molecular Weight583.06 g/mol
Exact Mass582.20
IUPAC Name3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
SMILESCOCCc1cc(C2NOC(=O)N2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
InChIInChI=1S/C30H32ClFN4O5/c1-30(23-7-6-21(31)15-24(23)32)39-26-5-3-4-22(27(26)40-30)18-8-11-36(12-9-18)17-25-19(10-13-38-2)14-20(16-33-25)28-34-29(37)41-35-28/h3-7,14-16,18,28,35H,8-13,17H2,1-2H3,(H,34,37)
InChIKeyYBAJEVSSHNUVAQ-UHFFFAOYSA-N
XLogP5.33
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.06
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one (CID 171362525) is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one is COCCc1cc(C2NOC(=O)N2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is YBAJEVSSHNUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O5/c1-30(23-7-6-21(31)15-24(23)32)39-26-5-3-4-22(27(26)40-30)18-8-11-36(12-9-18)17-25-19(10-13-38-2)14-20(16-33-25)28-34-29(37)41-35-28/h3-7,14-16,18,28,35H,8-13,17H2,1-2H3,(H,34,37).
What are the key properties of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 583.06 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(2-methoxyethyl)-3-pyridinyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171362525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).