ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one

C21H31F3N4O — CID 142878786

IUPACethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.C=C(C)C.C=CC.CC
InChIInChI=1S/C12H11F3N4O.C4H8.C3H6.C2H6/c1-2-10(20)18-5-7-19(8-6-18)11-16-4-3-9(17-11)12(13,14)15;1-4(2)3;1-3-2;1-2/h1,3-4H,5-8H2;1H2,2-3H3;3H,1H2,2H3;1-2H3
InChIKeyBVFXFCHXBAKCRK-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.58
Rot. Bonds1

About ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one

ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one (PubChem CID 142878786) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Nameethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one
PubChem CID142878786
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Nameethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.C=C(C)C.C=CC.CC
InChIInChI=1S/C12H11F3N4O.C4H8.C3H6.C2H6/c1-2-10(20)18-5-7-19(8-6-18)11-16-4-3-9(17-11)12(13,14)15;1-4(2)3;1-3-2;1-2/h1,3-4H,5-8H2;1H2,2-3H3;3H,1H2,2H3;1-2H3
InChIKeyBVFXFCHXBAKCRK-UHFFFAOYSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one (CID 142878786) is ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.C=C(C)C.C=CC.CC.
What is the InChIKey of ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is BVFXFCHXBAKCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O.C4H8.C3H6.C2H6/c1-2-10(20)18-5-7-19(8-6-18)11-16-4-3-9(17-11)12(13,14)15;1-4(2)3;1-3-2;1-2/h1,3-4H,5-8H2;1H2,2-3H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one?
ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 412.50 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylprop-1-ene;prop-1-ene;1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 142878786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).