3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide

C18H14F3N3O3 — CID 167990514

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)N=N1
InChIInChI=1S/C18H14F3N3O3/c1-2-3-7-17(23-24-17)8-6-16(26)22-11-4-5-14-12(9-11)13(25)10-15(27-14)18(19,20)21/h1,4-5,9-10H,3,6-8H2,(H,22,26)
InChIKeyYMFSMLQCGIHFDY-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.11
Rot. Bonds6

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide (PubChem CID 167990514) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide
PubChem CID167990514
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)N=N1
InChIInChI=1S/C18H14F3N3O3/c1-2-3-7-17(23-24-17)8-6-16(26)22-11-4-5-14-12(9-11)13(25)10-15(27-14)18(19,20)21/h1,4-5,9-10H,3,6-8H2,(H,22,26)
InChIKeyYMFSMLQCGIHFDY-UHFFFAOYSA-N
XLogP4.11
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
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3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
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1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
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3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
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N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N'-(4-cyano-3-fluorophenyl)propanehydrazide
CID 167867290
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]-4-(1-phenylethoxy)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide (CID 167990514) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide is C#CCCC1(CCC(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide?
The InChIKey is YMFSMLQCGIHFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-2-3-7-17(23-24-17)8-6-16(26)22-11-4-5-14-12(9-11)13(25)10-15(27-14)18(19,20)21/h1,4-5,9-10H,3,6-8H2,(H,22,26).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide has a molecular weight of 377.32 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[4-oxo-2-(trifluoromethyl)chromen-6-yl]propanamide is sourced from PubChem (CID 167990514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).