ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate

C21H28F2N4O4 — CID 24817146

IUPACethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)CC1
InChIInChI=1S/C21H28F2N4O4/c1-2-31-21(30)26-9-6-15(7-10-26)25-18(28)12-17-20(29)24-8-11-27(17)13-14-4-3-5-16(22)19(14)23/h3-5,15,17H,2,6-13H2,1H3,(H,24,29)(H,25,28)
InChIKeyMVAPWDBOWTUNTN-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.39
Rot. Bonds6

About ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 24817146) has the molecular formula C21H28F2N4O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID24817146
Molecular FormulaC21H28F2N4O4
Molecular Weight438.48 g/mol
Exact Mass438.21
IUPAC Nameethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)CC1
InChIInChI=1S/C21H28F2N4O4/c1-2-31-21(30)26-9-6-15(7-10-26)25-18(28)12-17-20(29)24-8-11-27(17)13-14-4-3-5-16(22)19(14)23/h3-5,15,17H,2,6-13H2,1H3,(H,24,29)(H,25,28)
InChIKeyMVAPWDBOWTUNTN-UHFFFAOYSA-N
XLogP1.39
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate (CID 24817146) is ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(F)c2F)CC1.
What is the InChIKey of ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is MVAPWDBOWTUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O4/c1-2-31-21(30)26-9-6-15(7-10-26)25-18(28)12-17-20(29)24-8-11-27(17)13-14-4-3-5-16(22)19(14)23/h3-5,15,17H,2,6-13H2,1H3,(H,24,29)(H,25,28).
What are the key properties of ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24817146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).