4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

C17H15ClF3N3O2 — CID 87276900

IUPAC4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C17H15ClF3N3O2/c18-15-14(17(19,20)21)12(11-4-2-1-3-5-11)10-13(22-15)23-6-8-24(9-7-23)16(25)26/h1-5,10H,6-9H2,(H,25,26)
InChIKeyWZERNBQMUZMWKF-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.22
Rot. Bonds2

About 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87276900) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87276900
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C17H15ClF3N3O2/c18-15-14(17(19,20)21)12(11-4-2-1-3-5-11)10-13(22-15)23-6-8-24(9-7-23)16(25)26/h1-5,10H,6-9H2,(H,25,26)
InChIKeyWZERNBQMUZMWKF-UHFFFAOYSA-N
XLogP4.22
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 87276900) is 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(-c3ccccc3)c(C(F)(F)F)c(Cl)n2)CC1.
What is the InChIKey of 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is WZERNBQMUZMWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c18-15-14(17(19,20)21)12(11-4-2-1-3-5-11)10-13(22-15)23-6-8-24(9-7-23)16(25)26/h1-5,10H,6-9H2,(H,25,26).
What are the key properties of 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 385.77 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87276900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).