1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione

C23H24F3N3O5 — CID 55913552

IUPAC1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H24F3N3O5/c1-34-18-8-5-16(6-9-18)21(30)3-2-4-22(31)28-13-11-27(12-14-28)19-10-7-17(23(24,25)26)15-20(19)29(32)33/h5-10,15H,2-4,11-14H2,1H3
InChIKeyNWUJNOGHQDZKNC-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.32
Rot. Bonds8

About 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione

1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione (PubChem CID 55913552) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
PubChem CID55913552
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H24F3N3O5/c1-34-18-8-5-16(6-9-18)21(30)3-2-4-22(31)28-13-11-27(12-14-28)19-10-7-17(23(24,25)26)15-20(19)29(32)33/h5-10,15H,2-4,11-14H2,1H3
InChIKeyNWUJNOGHQDZKNC-UHFFFAOYSA-N
XLogP4.32
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.32
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

3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
CID 32745382
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624
1-(4-chlorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4239098
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione (CID 55913552) is 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione is COc1ccc(C(=O)CCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione?
The InChIKey is NWUJNOGHQDZKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-34-18-8-5-16(6-9-18)21(30)3-2-4-22(31)28-13-11-27(12-14-28)19-10-7-17(23(24,25)26)15-20(19)29(32)33/h5-10,15H,2-4,11-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione?
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione has a molecular weight of 479.46 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 55913552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).