N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide

C20H22F3N5O2 — CID 166423282

IUPACN-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide
SMILESC#CCCC1(CCC(=O)N2CCC(N(C(=O)C(F)(F)F)c3cccnc3)CC2)N=N1
InChIInChI=1S/C20H22F3N5O2/c1-2-3-9-19(25-26-19)10-6-17(29)27-12-7-15(8-13-27)28(18(30)20(21,22)23)16-5-4-11-24-14-16/h1,4-5,11,14-15H,3,6-10,12-13H2
InChIKeyKZJABCWFLGDQRT-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.32
Rot. Bonds7

About N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide

N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide (PubChem CID 166423282) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide
PubChem CID166423282
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide
SMILESC#CCCC1(CCC(=O)N2CCC(N(C(=O)C(F)(F)F)c3cccnc3)CC2)N=N1
InChIInChI=1S/C20H22F3N5O2/c1-2-3-9-19(25-26-19)10-6-17(29)27-12-7-15(8-13-27)28(18(30)20(21,22)23)16-5-4-11-24-14-16/h1,4-5,11,14-15H,3,6-10,12-13H2
InChIKeyKZJABCWFLGDQRT-UHFFFAOYSA-N
XLogP3.32
TPSA78.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide?
The IUPAC name of N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide (CID 166423282) is N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide.
What is the SMILES notation for N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide?
The canonical SMILES for N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide is C#CCCC1(CCC(=O)N2CCC(N(C(=O)C(F)(F)F)c3cccnc3)CC2)N=N1.
What is the InChIKey of N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide?
The InChIKey is KZJABCWFLGDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-2-3-9-19(25-26-19)10-6-17(29)27-12-7-15(8-13-27)28(18(30)20(21,22)23)16-5-4-11-24-14-16/h1,4-5,11,14-15H,3,6-10,12-13H2.
What are the key properties of N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide?
N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide has a molecular weight of 421.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-2,2,2-trifluoro-N-pyridin-3-ylacetamide is sourced from PubChem (CID 166423282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).