(5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C15H13F3N4O3S — CID 4878376

IUPAC(5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)10-1-3-12(19-9-10)20-5-7-21(8-6-20)14(23)11-2-4-13(26-11)22(24)25/h1-4,9H,5-8H2
InChIKeyDKVMYJHSEFQLAI-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.03
Rot. Bonds3

About (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 4878376) has the molecular formula C15H13F3N4O3S and a molecular weight of 386.36 g/mol. Its IUPAC name is (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID4878376
Molecular FormulaC15H13F3N4O3S
Molecular Weight386.36 g/mol
Exact Mass386.07
IUPAC Name(5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H13F3N4O3S/c16-15(17,18)10-1-3-12(19-9-10)20-5-7-21(8-6-20)14(23)11-2-4-13(26-11)22(24)25/h1-4,9H,5-8H2
InChIKeyDKVMYJHSEFQLAI-UHFFFAOYSA-N
XLogP3.03
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 4878376) is (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is DKVMYJHSEFQLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3S/c16-15(17,18)10-1-3-12(19-9-10)20-5-7-21(8-6-20)14(23)11-2-4-13(26-11)22(24)25/h1-4,9H,5-8H2.
What are the key properties of (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 386.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4878376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).