2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide

C13H16ClF3N4O — CID 118961401

IUPAC2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide
SMILESO=C(CCl)Nc1cccc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H16ClF3N4O/c14-8-12(22)19-10-2-1-3-11(18-10)21-6-4-20(5-7-21)9-13(15,16)17/h1-3H,4-9H2,(H,18,19,22)
InChIKeyZSYVBNUZCZBSNR-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.94
Rot. Bonds4

About 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide

2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 118961401) has the molecular formula C13H16ClF3N4O and a molecular weight of 336.75 g/mol. Its IUPAC name is 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID118961401
Molecular FormulaC13H16ClF3N4O
Molecular Weight336.75 g/mol
Exact Mass336.10
IUPAC Name2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide
SMILESO=C(CCl)Nc1cccc(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C13H16ClF3N4O/c14-8-12(22)19-10-2-1-3-11(18-10)21-6-4-20(5-7-21)9-13(15,16)17/h1-3H,4-9H2,(H,18,19,22)
InChIKeyZSYVBNUZCZBSNR-UHFFFAOYSA-N
XLogP1.94
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide (CID 118961401) is 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide is O=C(CCl)Nc1cccc(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is ZSYVBNUZCZBSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N4O/c14-8-12(22)19-10-2-1-3-11(18-10)21-6-4-20(5-7-21)9-13(15,16)17/h1-3H,4-9H2,(H,18,19,22).
What are the key properties of 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide?
2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 336.75 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118961401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).