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

C22H26FN3O4 — CID 42215171

IUPAC2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc(F)cc2)c1OC
InChIInChI=1S/C22H26FN3O4/c1-29-19-5-3-4-16(21(19)30-2)14-26-11-10-24-22(28)18(26)12-20(27)25-13-15-6-8-17(23)9-7-15/h3-9,18H,10-14H2,1-2H3,(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyRHDUVEPRSLBFKO-SFHVURJKSA-N
MW415.47 g/mol
LogP1.85
Rot. Bonds8

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

2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 42215171) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID42215171
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCOc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc(F)cc2)c1OC
InChIInChI=1S/C22H26FN3O4/c1-29-19-5-3-4-16(21(19)30-2)14-26-11-10-24-22(28)18(26)12-20(27)25-13-15-6-8-17(23)9-7-15/h3-9,18H,10-14H2,1-2H3,(H,24,28)(H,25,27)/t18-/m0/s1
InChIKeyRHDUVEPRSLBFKO-SFHVURJKSA-N
XLogP1.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 45187962
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42393983
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2S)-1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 95716450
methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
CID 25461128
2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42394628
N-[(4-chlorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45209913
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methylprop-2-enyl)acetamide
CID 45218015

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 42215171) is 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc(F)cc2)c1OC.
What is the InChIKey of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RHDUVEPRSLBFKO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-29-19-5-3-4-16(21(19)30-2)14-26-11-10-24-22(28)18(26)12-20(27)25-13-15-6-8-17(23)9-7-15/h3-9,18H,10-14H2,1-2H3,(H,24,28)(H,25,27)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 42215171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).