1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

C14H14ClF3N4O — CID 156843222

IUPAC1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc(C)c1C
InChIInChI=1S/C14H14ClF3N4O/c1-4-10-7-21(12(23)14(16,17)18)5-6-22(10)11-8(2)9(3)19-13(15)20-11/h1,10H,5-7H2,2-3H3/t10-/m0/s1
InChIKeyAMDDMBHXPQSVRL-JTQLQIEISA-N
MW346.74 g/mol
LogP1.96
Rot. Bonds1

About 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 156843222) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID156843222
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc(C)c1C
InChIInChI=1S/C14H14ClF3N4O/c1-4-10-7-21(12(23)14(16,17)18)5-6-22(10)11-8(2)9(3)19-13(15)20-11/h1,10H,5-7H2,2-3H3/t10-/m0/s1
InChIKeyAMDDMBHXPQSVRL-JTQLQIEISA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 156843222) is 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc(C)c1C.
What is the InChIKey of 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is AMDDMBHXPQSVRL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-4-10-7-21(12(23)14(16,17)18)5-6-22(10)11-8(2)9(3)19-13(15)20-11/h1,10H,5-7H2,2-3H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 346.74 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2-chloro-5,6-dimethylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 156843222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).