1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C18H16ClF3N4O3 — CID 27826439

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H16ClF3N4O3/c19-14-10-13(18(20,21)22)11-23-17(14)25-7-5-24(6-8-25)16(27)9-12-3-1-2-4-15(12)26(28)29/h1-4,10-11H,5-9H2
InChIKeyHVTIGKOCGIBNNU-UHFFFAOYSA-N
MW428.80 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 27826439) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID27826439
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H16ClF3N4O3/c19-14-10-13(18(20,21)22)11-23-17(14)25-7-5-24(6-8-25)16(27)9-12-3-1-2-4-15(12)26(28)29/h1-4,10-11H,5-9H2
InChIKeyHVTIGKOCGIBNNU-UHFFFAOYSA-N
XLogP3.55
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 53.55
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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
CID 30382632
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27968751
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33353394
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2768197
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 24601931
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534821
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326165
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 27826439) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is HVTIGKOCGIBNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c19-14-10-13(18(20,21)22)11-23-17(14)25-7-5-24(6-8-25)16(27)9-12-3-1-2-4-15(12)26(28)29/h1-4,10-11H,5-9H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 428.80 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 27826439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).