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

C19H17F3N4O4 — CID 17358486

IUPAC3-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)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17F3N4O4/c20-19(21,22)18(28)25-10-8-24(9-11-25)15-6-4-14(5-7-15)23-17(27)13-2-1-3-16(12-13)26(29)30/h1-7,12H,8-11H2,(H,23,27)
InChIKeyTVYWQQUOCIPAGR-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.06
Rot. Bonds4

About 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide

3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17358486) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17358486
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name3-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)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17F3N4O4/c20-19(21,22)18(28)25-10-8-24(9-11-25)15-6-4-14(5-7-15)23-17(27)13-2-1-3-16(12-13)26(29)30/h1-7,12H,8-11H2,(H,23,27)
InChIKeyTVYWQQUOCIPAGR-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

4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050115
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1056018
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
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-[(2R)-butan-2-yl]oxy-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 29321277
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 3342665
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide (CID 17358486) is 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-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)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is TVYWQQUOCIPAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c20-19(21,22)18(28)25-10-8-24(9-11-25)15-6-4-14(5-7-15)23-17(27)13-2-1-3-16(12-13)26(29)30/h1-7,12H,8-11H2,(H,23,27).
What are the key properties of 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide?
3-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 3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17358486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).