but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone

C28H30F3N5O7-2 — CID 53427280

IUPACbut-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
SMILESO=C([O-])C=CC(=O)[O-].O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C24H28F3N5O3.C4H4O4/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35;5-3(6)1-2-4(7)8/h1-7,18H,8-17H2;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyKGJCJLXGZWHTFH-UHFFFAOYSA-L
MW605.57 g/mol
LogP0.24
Rot. Bonds8

About but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone

but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 53427280) has the molecular formula C28H30F3N5O7-2 and a molecular weight of 605.57 g/mol. Its IUPAC name is but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebut-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
PubChem CID53427280
Molecular FormulaC28H30F3N5O7-2
Molecular Weight605.57 g/mol
Exact Mass605.21
IUPAC Namebut-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
SMILESO=C([O-])C=CC(=O)[O-].O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C24H28F3N5O3.C4H4O4/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35;5-3(6)1-2-4(7)8/h1-7,18H,8-17H2;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyKGJCJLXGZWHTFH-UHFFFAOYSA-L
XLogP0.24
TPSA153.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.57
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 33473802
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzamide
CID 3891451
(5-nitrothiophen-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 46489239
5-nitro-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridin-2-one
CID 40660856
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
but-2-enedioate;ethyl 2-methyl-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoate
CID 53428715
4-nitro-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 17192965
[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4240570
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112

Frequently Asked Questions

What is the IUPAC name of but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone (CID 53427280) is but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone is O=C([O-])C=CC(=O)[O-].O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is KGJCJLXGZWHTFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H28F3N5O3.C4H4O4/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35;5-3(6)1-2-4(7)8/h1-7,18H,8-17H2;1-2H,(H,5,6)(H,7,8)/p-2.
What are the key properties of but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone?
but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 605.57 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioate;(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53427280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).