5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid

C17H19ClF3N5O2 — CID 171697749

IUPAC5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid
SMILESCCc1ncc(N2CCN(c3ccc(C(F)(F)F)c(Cl)n3)CC2)cn1.O=CO
InChIInChI=1S/C16H17ClF3N5.CH2O2/c1-2-13-21-9-11(10-22-13)24-5-7-25(8-6-24)14-4-3-12(15(17)23-14)16(18,19)20;2-1-3/h3-4,9-10H,2,5-8H2,1H3;1H,(H,2,3)
InChIKeyKJXKTDQQZPXMAA-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.13
Rot. Bonds3

About 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid

5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid (PubChem CID 171697749) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid.

Molecular Properties

Compound Name5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid
PubChem CID171697749
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid
SMILESCCc1ncc(N2CCN(c3ccc(C(F)(F)F)c(Cl)n3)CC2)cn1.O=CO
InChIInChI=1S/C16H17ClF3N5.CH2O2/c1-2-13-21-9-11(10-22-13)24-5-7-25(8-6-24)14-4-3-12(15(17)23-14)16(18,19)20;2-1-3/h3-4,9-10H,2,5-8H2,1H3;1H,(H,2,3)
InChIKeyKJXKTDQQZPXMAA-UHFFFAOYSA-N
XLogP3.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid?
The IUPAC name of 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid (CID 171697749) is 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid.
What is the SMILES notation for 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid?
The canonical SMILES for 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid is CCc1ncc(N2CCN(c3ccc(C(F)(F)F)c(Cl)n3)CC2)cn1.O=CO.
What is the InChIKey of 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid?
The InChIKey is KJXKTDQQZPXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5.CH2O2/c1-2-13-21-9-11(10-22-13)24-5-7-25(8-6-24)14-4-3-12(15(17)23-14)16(18,19)20;2-1-3/h3-4,9-10H,2,5-8H2,1H3;1H,(H,2,3).
What are the key properties of 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid?
5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid has a molecular weight of 417.82 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-ethylpyrimidine;formic acid is sourced from PubChem (CID 171697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).