ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate

C27H32F2N2O4 — CID 23022234

IUPACethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(C)c1
InChIInChI=1S/C27H32F2N2O4/c1-4-35-25(33)6-5-11-30-27(34)21-12-17(2)26(18(3)13-21)31-16-19(7-10-24(31)32)14-20-8-9-22(28)15-23(20)29/h8-9,12-13,15,19H,4-7,10-11,14,16H2,1-3H3,(H,30,34)
InChIKeyQEKNRCDANQWRGD-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.64
Rot. Bonds9

About ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate

ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate (PubChem CID 23022234) has the molecular formula C27H32F2N2O4 and a molecular weight of 486.56 g/mol. Its IUPAC name is ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate
PubChem CID23022234
Molecular FormulaC27H32F2N2O4
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Nameethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(C)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(C)c1
InChIInChI=1S/C27H32F2N2O4/c1-4-35-25(33)6-5-11-30-27(34)21-12-17(2)26(18(3)13-21)31-16-19(7-10-24(31)32)14-20-8-9-22(28)15-23(20)29/h8-9,12-13,15,19H,4-7,10-11,14,16H2,1-3H3,(H,30,34)
InChIKeyQEKNRCDANQWRGD-UHFFFAOYSA-N
XLogP4.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate (CID 23022234) is ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(C)c(N2CC(Cc3ccc(F)cc3F)CCC2=O)c(C)c1.
What is the InChIKey of ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate?
The InChIKey is QEKNRCDANQWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N2O4/c1-4-35-25(33)6-5-11-30-27(34)21-12-17(2)26(18(3)13-21)31-16-19(7-10-24(31)32)14-20-8-9-22(28)15-23(20)29/h8-9,12-13,15,19H,4-7,10-11,14,16H2,1-3H3,(H,30,34).
What are the key properties of ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate?
ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate has a molecular weight of 486.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[5-[(2,4-difluorophenyl)methyl]-2-oxopiperidin-1-yl]-3,5-dimethylbenzoyl]amino]butanoate is sourced from PubChem (CID 23022234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).