ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C27H31F2N3O4 — CID 71595769

IUPACethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2C(c3cccc(F)c3)CC(=O)C(C)C2c2cccc(F)c2)CC1
InChIInChI=1S/C27H31F2N3O4/c1-3-36-27(35)31-12-10-30(11-13-31)17-25(34)32-23(19-6-4-8-21(28)14-19)16-24(33)18(2)26(32)20-7-5-9-22(29)15-20/h4-9,14-15,18,23,26H,3,10-13,16-17H2,1-2H3
InChIKeyVZXNYQWBEWYENS-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.96
Rot. Bonds5

About ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 71595769) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID71595769
Molecular FormulaC27H31F2N3O4
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Nameethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2C(c3cccc(F)c3)CC(=O)C(C)C2c2cccc(F)c2)CC1
InChIInChI=1S/C27H31F2N3O4/c1-3-36-27(35)31-12-10-30(11-13-31)17-25(34)32-23(19-6-4-8-21(28)14-19)16-24(33)18(2)26(32)20-7-5-9-22(29)15-20/h4-9,14-15,18,23,26H,3,10-13,16-17H2,1-2H3
InChIKeyVZXNYQWBEWYENS-UHFFFAOYSA-N
XLogP3.96
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 71595769) is ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2C(c3cccc(F)c3)CC(=O)C(C)C2c2cccc(F)c2)CC1.
What is the InChIKey of ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VZXNYQWBEWYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c1-3-36-27(35)31-12-10-30(11-13-31)17-25(34)32-23(19-6-4-8-21(28)14-19)16-24(33)18(2)26(32)20-7-5-9-22(29)15-20/h4-9,14-15,18,23,26H,3,10-13,16-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2,6-bis(3-fluorophenyl)-3-methyl-4-oxopiperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71595769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).