N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide

C16H16F2N4O2 — CID 146149809

IUPACN-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
SMILESC#CCCC1(CCNC(=O)CNC(=O)c2cc(F)cc(F)c2)N=N1
InChIInChI=1S/C16H16F2N4O2/c1-2-3-4-16(21-22-16)5-6-19-14(23)10-20-15(24)11-7-12(17)9-13(18)8-11/h1,7-9H,3-6,10H2,(H,19,23)(H,20,24)
InChIKeyGFRSZVIBJHFAEQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.78
Rot. Bonds8

About N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide

N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide (PubChem CID 146149809) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
PubChem CID146149809
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC NameN-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
SMILESC#CCCC1(CCNC(=O)CNC(=O)c2cc(F)cc(F)c2)N=N1
InChIInChI=1S/C16H16F2N4O2/c1-2-3-4-16(21-22-16)5-6-19-14(23)10-20-15(24)11-7-12(17)9-13(18)8-11/h1,7-9H,3-6,10H2,(H,19,23)(H,20,24)
InChIKeyGFRSZVIBJHFAEQ-UHFFFAOYSA-N
XLogP1.78
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.78
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]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 167765934
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
CID 166430355
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 166429643
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-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 166416441
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 154769463
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)acetamide
CID 167860410

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide?
The IUPAC name of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide (CID 146149809) is N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide is C#CCCC1(CCNC(=O)CNC(=O)c2cc(F)cc(F)c2)N=N1.
What is the InChIKey of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide?
The InChIKey is GFRSZVIBJHFAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c1-2-3-4-16(21-22-16)5-6-19-14(23)10-20-15(24)11-7-12(17)9-13(18)8-11/h1,7-9H,3-6,10H2,(H,19,23)(H,20,24).
What are the key properties of N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide?
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide has a molecular weight of 334.33 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide is sourced from PubChem (CID 146149809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).