2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

C18H25F2N3O3 — CID 45214770

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
SMILESCC(C)(CO)CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H25F2N3O3/c1-18(2,11-24)10-22-16(25)8-15-17(26)21-5-6-23(15)9-12-3-4-13(19)14(20)7-12/h3-4,7,15,24H,5-6,8-11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyZMHKGDRUURVAQN-UHFFFAOYSA-N
MW369.41 g/mol
LogP0.79
Rot. Bonds7

About 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide (PubChem CID 45214770) has the molecular formula C18H25F2N3O3 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
PubChem CID45214770
Molecular FormulaC18H25F2N3O3
Molecular Weight369.41 g/mol
Exact Mass369.19
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
SMILESCC(C)(CO)CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C18H25F2N3O3/c1-18(2,11-24)10-22-16(25)8-15-17(26)21-5-6-23(15)9-12-3-4-13(19)14(20)7-12/h3-4,7,15,24H,5-6,8-11H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyZMHKGDRUURVAQN-UHFFFAOYSA-N
XLogP0.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-propylacetamide
CID 56884384
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 45235568
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727167
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717377
2-[(2S)-1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 42527313
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 95721949
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-ethoxypropyl)acetamide
CID 45203698
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-cyclobutylacetamide
CID 42594440
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide (CID 45214770) is 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide is CC(C)(CO)CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide?
The InChIKey is ZMHKGDRUURVAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O3/c1-18(2,11-24)10-22-16(25)8-15-17(26)21-5-6-23(15)9-12-3-4-13(19)14(20)7-12/h3-4,7,15,24H,5-6,8-11H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide?
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide has a molecular weight of 369.41 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide is sourced from PubChem (CID 45214770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).