1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one

C15H18F3N5O2 — CID 166411126

IUPAC1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C15H18F3N5O2/c1-2-12(24)21-5-3-10(4-6-21)13(25)22-7-8-23-11(9-22)19-20-14(23)15(16,17)18/h2,10H,1,3-9H2
InChIKeyAPMBJPZHFQHUJN-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.06
Rot. Bonds2

About 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166411126) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166411126
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C15H18F3N5O2/c1-2-12(24)21-5-3-10(4-6-21)13(25)22-7-8-23-11(9-22)19-20-14(23)15(16,17)18/h2,10H,1,3-9H2
InChIKeyAPMBJPZHFQHUJN-UHFFFAOYSA-N
XLogP1.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166411126) is 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is APMBJPZHFQHUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c1-2-12(24)21-5-3-10(4-6-21)13(25)22-7-8-23-11(9-22)19-20-14(23)15(16,17)18/h2,10H,1,3-9H2.
What are the key properties of 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 357.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).