4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid

C12H11ClF3N3O4 — CID 154170609

IUPAC4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H11ClF3N3O4/c13-10-7(12(14,15)16)5-8(19(22)23)9(17-10)6-1-3-18(4-2-6)11(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeySCJFMJRRZUJQFJ-UHFFFAOYSA-N
MW353.68 g/mol
LogP3.52
Rot. Bonds2

About 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid

4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 154170609) has the molecular formula C12H11ClF3N3O4 and a molecular weight of 353.68 g/mol. Its IUPAC name is 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
PubChem CID154170609
Molecular FormulaC12H11ClF3N3O4
Molecular Weight353.68 g/mol
Exact Mass353.04
IUPAC Name4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H11ClF3N3O4/c13-10-7(12(14,15)16)5-8(19(22)23)9(17-10)6-1-3-18(4-2-6)11(20)21/h5-6H,1-4H2,(H,20,21)
InChIKeySCJFMJRRZUJQFJ-UHFFFAOYSA-N
XLogP3.52
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid
CID 67135803
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
CID 69166796
5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
CID 100758338
6-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118854491
4-[6-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
CID 122423623
(3R)-3-[4-bromo-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272623
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87945005

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid (CID 154170609) is 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid?
The InChIKey is SCJFMJRRZUJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O4/c13-10-7(12(14,15)16)5-8(19(22)23)9(17-10)6-1-3-18(4-2-6)11(20)21/h5-6H,1-4H2,(H,20,21).
What are the key properties of 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid?
4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 353.68 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154170609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).