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

C17H21ClFN3O2 — CID 42594440

IUPAC2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1
InChIInChI=1S/C17H21ClFN3O2/c18-13-5-4-11(8-14(13)19)10-22-7-6-20-17(24)15(22)9-16(23)21-12-2-1-3-12/h4-5,8,12,15H,1-3,6-7,9-10H2,(H,20,24)(H,21,23)/t15-/m1/s1
InChIKeyVNMJFRKPVMRDOL-OAHLLOKOSA-N
MW353.83 g/mol
LogP1.84
Rot. Bonds5

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

2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide (PubChem CID 42594440) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide.

Molecular Properties

Compound Name2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
PubChem CID42594440
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
SMILESO=C(C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1
InChIInChI=1S/C17H21ClFN3O2/c18-13-5-4-11(8-14(13)19)10-22-7-6-20-17(24)15(22)9-16(23)21-12-2-1-3-12/h4-5,8,12,15H,1-3,6-7,9-10H2,(H,20,24)(H,21,23)/t15-/m1/s1
InChIKeyVNMJFRKPVMRDOL-OAHLLOKOSA-N
XLogP1.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclooctyl-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24819460
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 45235568
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
2-[(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cycloheptylacetamide
CID 42381747
N-cyclobutyl-2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95713622
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
N-cyclopropyl-2-[(2S)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95708991
N-cyclopropyl-2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56884569
2-[1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclopropylacetamide
CID 56885861
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide?
The IUPAC name of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide (CID 42594440) is 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide.
What is the SMILES notation for 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide?
The canonical SMILES for 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide is O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1.
What is the InChIKey of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide?
The InChIKey is VNMJFRKPVMRDOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-13-5-4-11(8-14(13)19)10-22-7-6-20-17(24)15(22)9-16(23)21-12-2-1-3-12/h4-5,8,12,15H,1-3,6-7,9-10H2,(H,20,24)(H,21,23)/t15-/m1/s1.
What are the key properties of 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide?
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide has a molecular weight of 353.83 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide is sourced from PubChem (CID 42594440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).