(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one

C15H21F3N4O — CID 167878888

IUPAC(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)c1n[nH]c(CC2CCN(C(=O)/C=C/C(F)(F)F)CC2)n1
InChIInChI=1S/C15H21F3N4O/c1-10(2)14-19-12(20-21-14)9-11-4-7-22(8-5-11)13(23)3-6-15(16,17)18/h3,6,10-11H,4-5,7-9H2,1-2H3,(H,19,20,21)/b6-3+
InChIKeyJNTNIXVJGFZUHM-ZZXKWVIFSA-N
MW330.35 g/mol
LogP2.83
Rot. Bonds4

About (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one

(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one (PubChem CID 167878888) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one
PubChem CID167878888
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one
SMILESCC(C)c1n[nH]c(CC2CCN(C(=O)/C=C/C(F)(F)F)CC2)n1
InChIInChI=1S/C15H21F3N4O/c1-10(2)14-19-12(20-21-14)9-11-4-7-22(8-5-11)13(23)3-6-15(16,17)18/h3,6,10-11H,4-5,7-9H2,1-2H3,(H,19,20,21)/b6-3+
InChIKeyJNTNIXVJGFZUHM-ZZXKWVIFSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one (CID 167878888) is (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one is CC(C)c1n[nH]c(CC2CCN(C(=O)/C=C/C(F)(F)F)CC2)n1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one?
The InChIKey is JNTNIXVJGFZUHM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-10(2)14-19-12(20-21-14)9-11-4-7-22(8-5-11)13(23)3-6-15(16,17)18/h3,6,10-11H,4-5,7-9H2,1-2H3,(H,19,20,21)/b6-3+.
What are the key properties of (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one?
(E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167878888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).