2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide

C20H27ClFN3O2 — CID 42381747

IUPAC2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCCCC1
InChIInChI=1S/C20H27ClFN3O2/c21-16-8-5-9-17(22)15(16)13-25-11-10-23-20(27)18(25)12-19(26)24-14-6-3-1-2-4-7-14/h5,8-9,14,18H,1-4,6-7,10-13H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyUEIREUUDIXYNPT-GOSISDBHSA-N
MW395.91 g/mol
LogP3.01
Rot. Bonds5

About 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide

2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide (PubChem CID 42381747) has the molecular formula C20H27ClFN3O2 and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide
PubChem CID42381747
Molecular FormulaC20H27ClFN3O2
Molecular Weight395.91 g/mol
Exact Mass395.18
IUPAC Name2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCCCC1
InChIInChI=1S/C20H27ClFN3O2/c21-16-8-5-9-17(22)15(16)13-25-11-10-23-20(27)18(25)12-19(26)24-14-6-3-1-2-4-7-14/h5,8-9,14,18H,1-4,6-7,10-13H2,(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyUEIREUUDIXYNPT-GOSISDBHSA-N
XLogP3.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 56885861
N-cyclopentyl-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45246216
N-cyclooctyl-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24819460
N-cyclobutyl-2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95713622
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723596
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
CID 95725923
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methylsulfanylpropyl)acetamide
CID 45192706
2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 42243912
N-cyclooctyl-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24792111
2-[1-[(2,6-dichlorophenyl)methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 2806020
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56902461

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide?
The IUPAC name of 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide (CID 42381747) is 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide is O=C(C[C@@H]1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CCCCCC1.
What is the InChIKey of 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide?
The InChIKey is UEIREUUDIXYNPT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27ClFN3O2/c21-16-8-5-9-17(22)15(16)13-25-11-10-23-20(27)18(25)12-19(26)24-14-6-3-1-2-4-7-14/h5,8-9,14,18H,1-4,6-7,10-13H2,(H,23,27)(H,24,26)/t18-/m1/s1.
What are the key properties of 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide?
2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide has a molecular weight of 395.91 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide is sourced from PubChem (CID 42381747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).