3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C17H17F3N4O2 — CID 167765934

IUPAC3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)N=N1
InChIInChI=1S/C17H17F3N4O2/c1-3-4-5-16(23-24-16)6-7-21-15(26)12-8-13(17(18,19)20)10-14(9-12)22-11(2)25/h1,8-10H,4-7H2,2H3,(H,21,26)(H,22,25)
InChIKeyLHHINPCZYQJNAF-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.36
Rot. Bonds7

About 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 167765934) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID167765934
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)N=N1
InChIInChI=1S/C17H17F3N4O2/c1-3-4-5-16(23-24-16)6-7-21-15(26)12-8-13(17(18,19)20)10-14(9-12)22-11(2)25/h1,8-10H,4-7H2,2H3,(H,21,26)(H,22,25)
InChIKeyLHHINPCZYQJNAF-UHFFFAOYSA-N
XLogP3.36
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.36
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

1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 167947054
3-acetamido-N-(2-amino-2-methylpropyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119628226
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
3-acetamido-N-[[4-(methylaminomethyl)phenyl]methyl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 91645432
4-[[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543405
3-acetamido-N-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 154810388
4-[[3-acetamido-5-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 120535032
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 167765934) is 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide is C#CCCC1(CCNC(=O)c2cc(NC(C)=O)cc(C(F)(F)F)c2)N=N1.
What is the InChIKey of 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LHHINPCZYQJNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-3-4-5-16(23-24-16)6-7-21-15(26)12-8-13(17(18,19)20)10-14(9-12)22-11(2)25/h1,8-10H,4-7H2,2H3,(H,21,26)(H,22,25).
What are the key properties of 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 366.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167765934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).