N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide

C15H19F3N4O2 — CID 146152654

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESC#CCCC1(CCNC(=O)CC2(C(F)(F)F)CCC(=O)NC2)N=N1
InChIInChI=1S/C15H19F3N4O2/c1-2-3-5-14(21-22-14)7-8-19-12(24)9-13(15(16,17)18)6-4-11(23)20-10-13/h1H,3-10H2,(H,19,24)(H,20,23)
InChIKeyPQWCIQBKXZOPSJ-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.92
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 146152654) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID146152654
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESC#CCCC1(CCNC(=O)CC2(C(F)(F)F)CCC(=O)NC2)N=N1
InChIInChI=1S/C15H19F3N4O2/c1-2-3-5-14(21-22-14)7-8-19-12(24)9-13(15(16,17)18)6-4-11(23)20-10-13/h1H,3-10H2,(H,19,24)(H,20,23)
InChIKeyPQWCIQBKXZOPSJ-UHFFFAOYSA-N
XLogP1.92
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 166416504
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
CID 166429686
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
CID 166430355
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide
CID 166416836
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-8,8-dimethyl-4-oxo-6,7-dihydro-5H-furo[3,2-c]azepine-2-carboxamide
CID 146152653
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 167947054
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416429
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166416408
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
CID 167921988

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide (CID 146152654) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide is C#CCCC1(CCNC(=O)CC2(C(F)(F)F)CCC(=O)NC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is PQWCIQBKXZOPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-2-3-5-14(21-22-14)7-8-19-12(24)9-13(15(16,17)18)6-4-11(23)20-10-13/h1H,3-10H2,(H,19,24)(H,20,23).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 344.34 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 146152654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).