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

C16H17F3N4O4 — CID 17385355

IUPAC1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)11-1-2-12(13(9-11)23(26)27)21-7-5-20(6-8-21)10-22-14(24)3-4-15(22)25/h1-2,9H,3-8,10H2
InChIKeyIPTWIGRVNVGZQB-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.84
Rot. Bonds4

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

1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 17385355) has the molecular formula C16H17F3N4O4 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
PubChem CID17385355
Molecular FormulaC16H17F3N4O4
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Name1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H17F3N4O4/c17-16(18,19)11-1-2-12(13(9-11)23(26)27)21-7-5-20(6-8-21)10-22-14(24)3-4-15(22)25/h1-2,9H,3-8,10H2
InChIKeyIPTWIGRVNVGZQB-UHFFFAOYSA-N
XLogP1.84
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.84
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione (CID 17385355) is 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is IPTWIGRVNVGZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O4/c17-16(18,19)11-1-2-12(13(9-11)23(26)27)21-7-5-20(6-8-21)10-22-14(24)3-4-15(22)25/h1-2,9H,3-8,10H2.
What are the key properties of 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione?
1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 386.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 17385355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).