2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C21H28FN3O2 — CID 21174709

IUPAC2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O2/c22-18-3-5-19(6-4-18)23-20(26)14-24-7-9-25(10-8-24)21(27)13-17-12-15-1-2-16(17)11-15/h3-6,15-17H,1-2,7-14H2,(H,23,26)/t15-,16-,17+/m1/s1
InChIKeyFOSSSPUDFOPDMO-ZACQAIPSSA-N
MW373.47 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 21174709) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID21174709
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H28FN3O2/c22-18-3-5-19(6-4-18)23-20(26)14-24-7-9-25(10-8-24)21(27)13-17-12-15-1-2-16(17)11-15/h3-6,15-17H,1-2,7-14H2,(H,23,26)/t15-,16-,17+/m1/s1
InChIKeyFOSSSPUDFOPDMO-ZACQAIPSSA-N
XLogP2.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-fluorophenyl)acetamide
CID 7947448
2-[4-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 21174699
N-(4-fluorophenyl)-2-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119833345
N-(4-fluorophenyl)-2-[4-[2-(3-hydroxy-1-adamantyl)acetyl]piperazin-1-yl]acetamide
CID 24547641
N-(4-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-yl]acetamide
CID 9405187
2-(4-cyclopropylsulfonylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 155980857
2-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-1,4-diazepan-1-yl]-N-tert-butylacetamide
CID 98684839
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
N-(4-fluorophenyl)-2-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]piperazin-1-yl]acetamide
CID 9021895
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 47024463
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 21174709) is 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCN(C(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is FOSSSPUDFOPDMO-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H28FN3O2/c22-18-3-5-19(6-4-18)23-20(26)14-24-7-9-25(10-8-24)21(27)13-17-12-15-1-2-16(17)11-15/h3-6,15-17H,1-2,7-14H2,(H,23,26)/t15-,16-,17+/m1/s1.
What are the key properties of 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 373.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 21174709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).