4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

C19H17F3N4O4 — CID 17050098

IUPAC4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17F3N4O4/c20-19(21,22)18(28)25-11-9-24(10-12-25)15-7-3-14(4-8-15)23-17(27)13-1-5-16(6-2-13)26(29)30/h1-8H,9-12H2,(H,23,27)
InChIKeyJIXDTMGGVJARKS-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.06
Rot. Bonds4

About 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17050098) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17050098
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17F3N4O4/c20-19(21,22)18(28)25-11-9-24(10-12-25)15-7-3-14(4-8-15)23-17(27)13-1-5-16(6-2-13)26(29)30/h1-8H,9-12H2,(H,23,27)
InChIKeyJIXDTMGGVJARKS-UHFFFAOYSA-N
XLogP3.06
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358486
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050115
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057903
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47040005
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (CID 17050098) is 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is JIXDTMGGVJARKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c20-19(21,22)18(28)25-11-9-24(10-12-25)15-7-3-14(4-8-15)23-17(27)13-1-5-16(6-2-13)26(29)30/h1-8H,9-12H2,(H,23,27).
What are the key properties of 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 422.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17050098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).