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

C21H23F2N3O3 — CID 42393983

IUPAC2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc1
InChIInChI=1S/C21H23F2N3O3/c1-29-16-7-5-14(6-8-16)12-25-19(27)11-18-21(28)24-9-10-26(18)13-15-3-2-4-17(22)20(15)23/h2-8,18H,9-13H2,1H3,(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyZOVORBOYMRTPBL-SFHVURJKSA-N
MW403.43 g/mol
LogP1.98
Rot. Bonds7

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

2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 42393983) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID42393983
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc1
InChIInChI=1S/C21H23F2N3O3/c1-29-16-7-5-14(6-8-16)12-25-19(27)11-18-21(28)24-9-10-26(18)13-15-3-2-4-17(22)20(15)23/h2-8,18H,9-13H2,1H3,(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyZOVORBOYMRTPBL-SFHVURJKSA-N
XLogP1.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 45187962
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
N-[(4-chlorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45209913
methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
CID 25461128
N-(2-amino-2-oxoethyl)-2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723179
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 45175666
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45186168
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
N-[2-(diethylamino)ethyl]-2-[(2R)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 51901313
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 42193728
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 45231403

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 42393983) is 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2F)cc1.
What is the InChIKey of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is ZOVORBOYMRTPBL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-29-16-7-5-14(6-8-16)12-25-19(27)11-18-21(28)24-9-10-26(18)13-15-3-2-4-17(22)20(15)23/h2-8,18H,9-13H2,1H3,(H,24,28)(H,25,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 403.43 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 42393983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).