ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

C37H43F2N3O6 — CID 118960954

IUPACethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)CC(=O)N1CCC(c2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)OCC)CC4)n3)c(C)c2)CC1
InChIInChI=1S/C37H43F2N3O6/c1-4-46-35(44)22-34(43)42-17-11-25(12-18-42)27-9-10-28(24(3)19-27)23-48-36-30(20-29(38)21-31(36)39)32-7-6-8-33(40-32)41-15-13-26(14-16-41)37(45)47-5-2/h6-10,19-21,25-26H,4-5,11-18,22-23H2,1-3H3
InChIKeyJNEUTWFOSVAVCL-UHFFFAOYSA-N
MW663.76 g/mol
LogP6.35
Rot. Bonds11

About ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118960954) has the molecular formula C37H43F2N3O6 and a molecular weight of 663.76 g/mol. Its IUPAC name is ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID118960954
Molecular FormulaC37H43F2N3O6
Molecular Weight663.76 g/mol
Exact Mass663.31
IUPAC Nameethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)CC(=O)N1CCC(c2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)OCC)CC4)n3)c(C)c2)CC1
InChIInChI=1S/C37H43F2N3O6/c1-4-46-35(44)22-34(43)42-17-11-25(12-18-42)27-9-10-28(24(3)19-27)23-48-36-30(20-29(38)21-31(36)39)32-7-6-8-33(40-32)41-15-13-26(14-16-41)37(45)47-5-2/h6-10,19-21,25-26H,4-5,11-18,22-23H2,1-3H3
InChIKeyJNEUTWFOSVAVCL-UHFFFAOYSA-N
XLogP6.35
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 118960954) is ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)CC(=O)N1CCC(c2ccc(COc3c(F)cc(F)cc3-c3cccc(N4CCC(C(=O)OCC)CC4)n3)c(C)c2)CC1.
What is the InChIKey of ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is JNEUTWFOSVAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N3O6/c1-4-46-35(44)22-34(43)42-17-11-25(12-18-42)27-9-10-28(24(3)19-27)23-48-36-30(20-29(38)21-31(36)39)32-7-6-8-33(40-32)41-15-13-26(14-16-41)37(45)47-5-2/h6-10,19-21,25-26H,4-5,11-18,22-23H2,1-3H3.
What are the key properties of ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 663.76 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118960954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).