2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide

C22H33FN4O3 — CID 45172898

IUPAC2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide
SMILESCOCCN1CCC(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1
InChIInChI=1S/C22H33FN4O3/c1-30-13-12-26-9-6-17(7-10-26)15-25-21(28)14-20-22(29)24-8-11-27(20)16-18-4-2-3-5-19(18)23/h2-5,17,20H,6-16H2,1H3,(H,24,29)(H,25,28)
InChIKeyLPQRHDCUHUBDSK-UHFFFAOYSA-N
MW420.53 g/mol
LogP0.99
Rot. Bonds9

About 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide

2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide (PubChem CID 45172898) has the molecular formula C22H33FN4O3 and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide
PubChem CID45172898
Molecular FormulaC22H33FN4O3
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide
SMILESCOCCN1CCC(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1
InChIInChI=1S/C22H33FN4O3/c1-30-13-12-26-9-6-17(7-10-26)15-25-21(28)14-20-22(29)24-8-11-27(20)16-18-4-2-3-5-19(18)23/h2-5,17,20H,6-16H2,1H3,(H,24,29)(H,25,28)
InChIKeyLPQRHDCUHUBDSK-UHFFFAOYSA-N
XLogP0.99
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide (CID 45172898) is 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide is COCCN1CCC(CNC(=O)CC2C(=O)NCCN2Cc2ccccc2F)CC1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is LPQRHDCUHUBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O3/c1-30-13-12-26-9-6-17(7-10-26)15-25-21(28)14-20-22(29)24-8-11-27(20)16-18-4-2-3-5-19(18)23/h2-5,17,20H,6-16H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide?
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 420.53 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 45172898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).