2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide

C21H29ClFN3O2 — CID 24790626

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide
SMILESO=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1CCCCCCC1
InChIInChI=1S/C21H29ClFN3O2/c22-18-12-16(23)9-8-15(18)14-26-11-10-24-21(28)19(26)13-20(27)25-17-6-4-2-1-3-5-7-17/h8-9,12,17,19H,1-7,10-11,13-14H2,(H,24,28)(H,25,27)
InChIKeyBHDMMFLTFBDZPF-UHFFFAOYSA-N
MW409.93 g/mol
LogP3.40
Rot. Bonds5

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

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide (PubChem CID 24790626) has the molecular formula C21H29ClFN3O2 and a molecular weight of 409.93 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide
PubChem CID24790626
Molecular FormulaC21H29ClFN3O2
Molecular Weight409.93 g/mol
Exact Mass409.19
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide
SMILESO=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1CCCCCCC1
InChIInChI=1S/C21H29ClFN3O2/c22-18-12-16(23)9-8-15(18)14-26-11-10-24-21(28)19(26)13-20(27)25-17-6-4-2-1-3-5-7-17/h8-9,12,17,19H,1-7,10-11,13-14H2,(H,24,28)(H,25,27)
InChIKeyBHDMMFLTFBDZPF-UHFFFAOYSA-N
XLogP3.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide (CID 24790626) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide is O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1Cl)NC1CCCCCCC1.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide?
The InChIKey is BHDMMFLTFBDZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O2/c22-18-12-16(23)9-8-15(18)14-26-11-10-24-21(28)19(26)13-20(27)25-17-6-4-2-1-3-5-7-17/h8-9,12,17,19H,1-7,10-11,13-14H2,(H,24,28)(H,25,27).
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide has a molecular weight of 409.93 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclooctylacetamide is sourced from PubChem (CID 24790626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).