N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C25H33F2N3O2 — CID 45251828

IUPACN-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F
InChIInChI=1S/C25H33F2N3O2/c1-29(15-25-11-16-7-17(12-25)9-18(8-16)13-25)22(31)10-21-24(32)28-5-6-30(21)14-19-3-2-4-20(26)23(19)27/h2-4,16-18,21H,5-15H2,1H3,(H,28,32)
InChIKeyGLUNPFTUMQRGQW-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.33
Rot. Bonds6

About N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 45251828) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID45251828
Molecular FormulaC25H33F2N3O2
Molecular Weight445.55 g/mol
Exact Mass445.25
IUPAC NameN-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCN(CC12CC3CC(CC(C3)C1)C2)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F
InChIInChI=1S/C25H33F2N3O2/c1-29(15-25-11-16-7-17(12-25)9-18(8-16)13-25)22(31)10-21-24(32)28-5-6-30(21)14-19-3-2-4-20(26)23(19)27/h2-4,16-18,21H,5-15H2,1H3,(H,28,32)
InChIKeyGLUNPFTUMQRGQW-UHFFFAOYSA-N
XLogP3.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
CID 42195163
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
N-butyl-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45230540
methyl 2-[[2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetyl]-methylamino]acetate
CID 45242481
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-piperidin-1-ylcyclopentyl)methyl]acetamide
CID 45243990
N-[2-(diethylamino)ethyl]-2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 51901313
N-cyclobutyl-2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95713622
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723179
N-cyclopentyl-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45246216
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 24817386
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
CID 95725923

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 45251828) is N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F.
What is the InChIKey of N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is GLUNPFTUMQRGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-29(15-25-11-16-7-17(12-25)9-18(8-16)13-25)22(31)10-21-24(32)28-5-6-30(21)14-19-3-2-4-20(26)23(19)27/h2-4,16-18,21H,5-15H2,1H3,(H,28,32).
What are the key properties of N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 445.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 45251828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).