2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one

C24H26ClFN2O3 — CID 51896760

IUPAC2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C24H26ClFN2O3/c1-24(2,31-19-9-5-17(25)6-10-19)23(30)28-13-11-27(12-14-28)22(29)21-15-20(21)16-3-7-18(26)8-4-16/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyNCGFBXWBYAJSEC-RTWAWAEBSA-N
MW444.93 g/mol
LogP4.11
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one

2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 51896760) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID51896760
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C24H26ClFN2O3/c1-24(2,31-19-9-5-17(25)6-10-19)23(30)28-13-11-27(12-14-28)22(29)21-15-20(21)16-3-7-18(26)8-4-16/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m1/s1
InChIKeyNCGFBXWBYAJSEC-RTWAWAEBSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one (CID 51896760) is 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is NCGFBXWBYAJSEC-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-24(2,31-19-9-5-17(25)6-10-19)23(30)28-13-11-27(12-14-28)22(29)21-15-20(21)16-3-7-18(26)8-4-16/h3-10,20-21H,11-15H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one?
2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 444.93 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 51896760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).