bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate

C48H52F2N4O8 — CID 88545592

IUPACbis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate
SMILESO=C(OC1Cc2ccccc2CC1N1CCC(C(=O)c2ncccc2OCCF)CC1)C(=O)OC1Cc2ccccc2CC1N1CCC(C(=O)c2ncccc2OCCF)CC1
InChIInChI=1S/C48H52F2N4O8/c49-17-25-59-39-11-5-19-51-43(39)45(55)31-13-21-53(22-14-31)37-27-33-7-1-3-9-35(33)29-41(37)61-47(57)48(58)62-42-30-36-10-4-2-8-34(36)28-38(42)54-23-15-32(16-24-54)46(56)44-40(60-26-18-50)12-6-20-52-44/h1-12,19-20,31-32,37-38,41-42H,13-18,21-30H2
InChIKeyZCASJXDCAJKBOO-UHFFFAOYSA-N
MW850.96 g/mol
LogP5.82
Rot. Bonds14

About bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate

bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate (PubChem CID 88545592) has the molecular formula C48H52F2N4O8 and a molecular weight of 850.96 g/mol. Its IUPAC name is bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate.

Molecular Properties

Compound Namebis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate
PubChem CID88545592
Molecular FormulaC48H52F2N4O8
Molecular Weight850.96 g/mol
Exact Mass850.38
IUPAC Namebis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate
SMILESO=C(OC1Cc2ccccc2CC1N1CCC(C(=O)c2ncccc2OCCF)CC1)C(=O)OC1Cc2ccccc2CC1N1CCC(C(=O)c2ncccc2OCCF)CC1
InChIInChI=1S/C48H52F2N4O8/c49-17-25-59-39-11-5-19-51-43(39)45(55)31-13-21-53(22-14-31)37-27-33-7-1-3-9-35(33)29-41(37)61-47(57)48(58)62-42-30-36-10-4-2-8-34(36)28-38(42)54-23-15-32(16-24-54)46(56)44-40(60-26-18-50)12-6-20-52-44/h1-12,19-20,31-32,37-38,41-42H,13-18,21-30H2
InChIKeyZCASJXDCAJKBOO-UHFFFAOYSA-N
XLogP5.82
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.96
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?
The IUPAC name of bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate (CID 88545592) is bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate.
What is the SMILES notation for bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?
The canonical SMILES for bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate is O=C(OC1Cc2ccccc2CC1N1CCC(C(=O)c2ncccc2OCCF)CC1)C(=O)OC1Cc2ccccc2CC1N1CCC(C(=O)c2ncccc2OCCF)CC1.
What is the InChIKey of bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?
The InChIKey is ZCASJXDCAJKBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F2N4O8/c49-17-25-59-39-11-5-19-51-43(39)45(55)31-13-21-53(22-14-31)37-27-33-7-1-3-9-35(33)29-41(37)61-47(57)48(58)62-42-30-36-10-4-2-8-34(36)28-38(42)54-23-15-32(16-24-54)46(56)44-40(60-26-18-50)12-6-20-52-44/h1-12,19-20,31-32,37-38,41-42H,13-18,21-30H2.
What are the key properties of bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate?
bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate has a molecular weight of 850.96 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[3-(2-fluoroethoxy)pyridine-2-carbonyl]piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] oxalate is sourced from PubChem (CID 88545592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).