[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C18H17F3N4O3 — CID 66863894

IUPAC[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESNc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)14-4-2-1-3-13(14)17(26)24-9-7-23(8-10-24)12-5-6-16(25(27)28)15(22)11-12/h1-6,11H,7-10,22H2
InChIKeyJQHYCOASRZUGKK-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.16
Rot. Bonds3

About [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 66863894) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID66863894
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESNc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)14-4-2-1-3-13(14)17(26)24-9-7-23(8-10-24)12-5-6-16(25(27)28)15(22)11-12/h1-6,11H,7-10,22H2
InChIKeyJQHYCOASRZUGKK-UHFFFAOYSA-N
XLogP3.16
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 58624651
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26203550
3H-benzimidazol-5-yl-[4-[4-nitro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133411129
[4-[3-(2-adamantylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2943682
(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4158930
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7059955
2-nitro-5-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]aniline
CID 58624800

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 66863894) is [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is Nc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is JQHYCOASRZUGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)14-4-2-1-3-13(14)17(26)24-9-7-23(8-10-24)12-5-6-16(25(27)28)15(22)11-12/h1-6,11H,7-10,22H2.
What are the key properties of [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 394.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 66863894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).