[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone

C23H20F3N5O3 — CID 26199826

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
SMILESO=C(c1cccnc1Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)16-3-1-4-17(15-16)28-21-20(5-2-10-27-21)22(32)30-13-11-29(12-14-30)18-6-8-19(9-7-18)31(33)34/h1-10,15H,11-14H2,(H,27,28)
InChIKeyKENHLMGJUFQNNA-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.71
Rot. Bonds5

About [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone

[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone (PubChem CID 26199826) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
PubChem CID26199826
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
SMILESO=C(c1cccnc1Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)16-3-1-4-17(15-16)28-21-20(5-2-10-27-21)22(32)30-13-11-29(12-14-30)18-6-8-19(9-7-18)31(33)34/h1-10,15H,11-14H2,(H,27,28)
InChIKeyKENHLMGJUFQNNA-UHFFFAOYSA-N
XLogP4.71
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 38602896
2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55460419
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone
CID 166362766
(4-ethoxypiperidin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 55976721
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603
(3-methylpiperazin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 119576762
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 110301269
[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4240570
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55955807
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone (CID 26199826) is [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone is O=C(c1cccnc1Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
The InChIKey is KENHLMGJUFQNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c24-23(25,26)16-3-1-4-17(15-16)28-21-20(5-2-10-27-21)22(32)30-13-11-29(12-14-30)18-6-8-19(9-7-18)31(33)34/h1-10,15H,11-14H2,(H,27,28).
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone has a molecular weight of 471.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone is sourced from PubChem (CID 26199826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).