[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C17H15F3N4O3 — CID 55626636

IUPAC[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)13-5-2-1-4-12(13)16(25)23-10-8-22(9-11-23)15-14(24(26)27)6-3-7-21-15/h1-7H,8-11H2
InChIKeyACBRVPUJHUDARS-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.97
Rot. Bonds3

About [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 55626636) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID55626636
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)13-5-2-1-4-12(13)16(25)23-10-8-22(9-11-23)15-14(24(26)27)6-3-7-21-15/h1-7H,8-11H2
InChIKeyACBRVPUJHUDARS-UHFFFAOYSA-N
XLogP2.97
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 26782974
[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66863894
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
(4-pyrazin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 13298543
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46093497
5-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 75416869
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 55626636) is [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ACBRVPUJHUDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)13-5-2-1-4-12(13)16(25)23-10-8-22(9-11-23)15-14(24(26)27)6-3-7-21-15/h1-7H,8-11H2.
What are the key properties of [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 380.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55626636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).