[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate

C25H32FN3O3 — CID 3039692

IUPAC[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H32FN3O3/c1-25(2,3)27-24(31)32-22(23(30)19-9-11-20(26)12-10-19)13-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-12,22H,13-18H2,1-3H3,(H,27,31)
InChIKeySSRDZEGALCDRTC-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.11
Rot. Bonds7

About [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate

[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate (PubChem CID 3039692) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate
PubChem CID3039692
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H32FN3O3/c1-25(2,3)27-24(31)32-22(23(30)19-9-11-20(26)12-10-19)13-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-12,22H,13-18H2,1-3H3,(H,27,31)
InChIKeySSRDZEGALCDRTC-UHFFFAOYSA-N
XLogP4.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate (CID 3039692) is [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate?
The InChIKey is SSRDZEGALCDRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-25(2,3)27-24(31)32-22(23(30)19-9-11-20(26)12-10-19)13-14-28-15-17-29(18-16-28)21-7-5-4-6-8-21/h4-12,22H,13-18H2,1-3H3,(H,27,31).
What are the key properties of [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate?
[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate has a molecular weight of 441.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 3039692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).