1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione

C23H24F3N3O5 — CID 148635110

IUPAC1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24F3N3O5/c24-23(25,26)34-20-4-1-3-17(15-20)16-27-11-13-28(14-12-27)22(31)6-2-5-21(30)18-7-9-19(10-8-18)29(32)33/h1,3-4,7-10,15H,2,5-6,11-14,16H2
InChIKeyNIXMCENPVXWUEC-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.19
Rot. Bonds9

About 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione

1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione (PubChem CID 148635110) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione
PubChem CID148635110
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24F3N3O5/c24-23(25,26)34-20-4-1-3-17(15-20)16-27-11-13-28(14-12-27)22(31)6-2-5-21(30)18-7-9-19(10-8-18)29(32)33/h1,3-4,7-10,15H,2,5-6,11-14,16H2
InChIKeyNIXMCENPVXWUEC-UHFFFAOYSA-N
XLogP4.19
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1-[2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 55839736
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CID 10118742
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
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CID 31370271
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
[3-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]phenyl] 2,2,2-trifluoroacetate
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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione (CID 148635110) is 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione is O=C(CCCC(=O)N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione?
The InChIKey is NIXMCENPVXWUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c24-23(25,26)34-20-4-1-3-17(15-20)16-27-11-13-28(14-12-27)22(31)6-2-5-21(30)18-7-9-19(10-8-18)29(32)33/h1,3-4,7-10,15H,2,5-6,11-14,16H2.
What are the key properties of 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione?
1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione has a molecular weight of 479.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-5-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 148635110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).