[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C16H19F3N4O — CID 95321000

IUPAC[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)13-6-7-20-15(21-13)23-10-8-22(9-11-23)14(24)12-4-2-1-3-5-12/h1-2,6-7,12H,3-5,8-11H2/t12-/m1/s1
InChIKeyPAEPZHRHZVEJHR-GFCCVEGCSA-N
MW340.35 g/mol
LogP2.50
Rot. Bonds2

About [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 95321000) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID95321000
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CC=CCC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)13-6-7-20-15(21-13)23-10-8-22(9-11-23)14(24)12-4-2-1-3-5-12/h1-2,6-7,12H,3-5,8-11H2/t12-/m1/s1
InChIKeyPAEPZHRHZVEJHR-GFCCVEGCSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 95321000) is [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C([C@@H]1CC=CCC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is PAEPZHRHZVEJHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N4O/c17-16(18,19)13-6-7-20-15(21-13)23-10-8-22(9-11-23)14(24)12-4-2-1-3-5-12/h1-2,6-7,12H,3-5,8-11H2/t12-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 340.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 95321000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).