2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

C21H29ClFN3O3 — CID 24817333

IUPAC2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
SMILESCN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H29ClFN3O3/c1-25(9-5-15-6-11-29-12-7-15)20(27)13-19-21(28)24-8-10-26(19)14-16-17(22)3-2-4-18(16)23/h2-4,15,19H,5-14H2,1H3,(H,24,28)
InChIKeyPZCXMOJYIVAXMP-UHFFFAOYSA-N
MW425.93 g/mol
LogP2.44
Rot. Bonds7

About 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide (PubChem CID 24817333) has the molecular formula C21H29ClFN3O3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
PubChem CID24817333
Molecular FormulaC21H29ClFN3O3
Molecular Weight425.93 g/mol
Exact Mass425.19
IUPAC Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
SMILESCN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H29ClFN3O3/c1-25(9-5-15-6-11-29-12-7-15)20(27)13-19-21(28)24-8-10-26(19)14-16-17(22)3-2-4-18(16)23/h2-4,15,19H,5-14H2,1H3,(H,24,28)
InChIKeyPZCXMOJYIVAXMP-UHFFFAOYSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide (CID 24817333) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide is CN(CCC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
The InChIKey is PZCXMOJYIVAXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O3/c1-25(9-5-15-6-11-29-12-7-15)20(27)13-19-21(28)24-8-10-26(19)14-16-17(22)3-2-4-18(16)23/h2-4,15,19H,5-14H2,1H3,(H,24,28).
What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide?
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide has a molecular weight of 425.93 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide is sourced from PubChem (CID 24817333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).