4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one

C21H24ClF3N2O2 — CID 167654166

IUPAC4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one
SMILESO=C1CN(C(=O)CC(c2ccc(F)c(Cl)c2)C2CC3CCC(C2)C3(F)F)CCN1
InChIInChI=1S/C21H24ClF3N2O2/c22-17-9-12(1-4-18(17)23)16(10-20(29)27-6-5-26-19(28)11-27)13-7-14-2-3-15(8-13)21(14,24)25/h1,4,9,13-16H,2-3,5-8,10-11H2,(H,26,28)
InChIKeyQZWRLUKOSXGLOZ-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.98
Rot. Bonds4

About 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one

4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one (PubChem CID 167654166) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one
PubChem CID167654166
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one
SMILESO=C1CN(C(=O)CC(c2ccc(F)c(Cl)c2)C2CC3CCC(C2)C3(F)F)CCN1
InChIInChI=1S/C21H24ClF3N2O2/c22-17-9-12(1-4-18(17)23)16(10-20(29)27-6-5-26-19(28)11-27)13-7-14-2-3-15(8-13)21(14,24)25/h1,4,9,13-16H,2-3,5-8,10-11H2,(H,26,28)
InChIKeyQZWRLUKOSXGLOZ-UHFFFAOYSA-N
XLogP3.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one?
The IUPAC name of 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one (CID 167654166) is 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one is O=C1CN(C(=O)CC(c2ccc(F)c(Cl)c2)C2CC3CCC(C2)C3(F)F)CCN1.
What is the InChIKey of 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one?
The InChIKey is QZWRLUKOSXGLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c22-17-9-12(1-4-18(17)23)16(10-20(29)27-6-5-26-19(28)11-27)13-7-14-2-3-15(8-13)21(14,24)25/h1,4,9,13-16H,2-3,5-8,10-11H2,(H,26,28).
What are the key properties of 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one?
4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one has a molecular weight of 428.88 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-fluorophenyl)-3-(8,8-difluoro-3-bicyclo[3.2.1]octanyl)propanoyl]piperazin-2-one is sourced from PubChem (CID 167654166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).