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

C19H25ClFN3O3 — CID 24792980

IUPAC2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide
SMILESCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C1CCOCC1
InChIInChI=1S/C19H25ClFN3O3/c1-23(13-5-9-27-10-6-13)18(25)11-17-19(26)22-7-8-24(17)12-14-15(20)3-2-4-16(14)21/h2-4,13,17H,5-12H2,1H3,(H,22,26)
InChIKeyBBELBPRSCRMXHG-UHFFFAOYSA-N
MW397.88 g/mol
LogP1.81
Rot. Bonds5

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

2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide (PubChem CID 24792980) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide
PubChem CID24792980
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide
SMILESCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C1CCOCC1
InChIInChI=1S/C19H25ClFN3O3/c1-23(13-5-9-27-10-6-13)18(25)11-17-19(26)22-7-8-24(17)12-14-15(20)3-2-4-16(14)21/h2-4,13,17H,5-12H2,1H3,(H,22,26)
InChIKeyBBELBPRSCRMXHG-UHFFFAOYSA-N
XLogP1.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.81
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-(oxan-4-yl)acetamide?
The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide (CID 24792980) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide is CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C1CCOCC1.
What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide?
The InChIKey is BBELBPRSCRMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-23(13-5-9-27-10-6-13)18(25)11-17-19(26)22-7-8-24(17)12-14-15(20)3-2-4-16(14)21/h2-4,13,17H,5-12H2,1H3,(H,22,26).
What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide?
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-yl)acetamide has a molecular weight of 397.88 g/mol, XLogP of 1.81, 5 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-(oxan-4-yl)acetamide is sourced from PubChem (CID 24792980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).