N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide

C13H14F3N5O — CID 166418536

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nc(C(F)(F)F)cn2C)N=N1
InChIInChI=1S/C13H14F3N5O/c1-3-4-5-12(19-20-12)6-7-17-11(22)10-18-9(8-21(10)2)13(14,15)16/h1,8H,4-7H2,2H3,(H,17,22)
InChIKeyNOQWSGKNMCKLAE-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide (PubChem CID 166418536) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide
PubChem CID166418536
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nc(C(F)(F)F)cn2C)N=N1
InChIInChI=1S/C13H14F3N5O/c1-3-4-5-12(19-20-12)6-7-17-11(22)10-18-9(8-21(10)2)13(14,15)16/h1,8H,4-7H2,2H3,(H,17,22)
InChIKeyNOQWSGKNMCKLAE-UHFFFAOYSA-N
XLogP2.13
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide (CID 166418536) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide is C#CCCC1(CCNC(=O)c2nc(C(F)(F)F)cn2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide?
The InChIKey is NOQWSGKNMCKLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-3-4-5-12(19-20-12)6-7-17-11(22)10-18-9(8-21(10)2)13(14,15)16/h1,8H,4-7H2,2H3,(H,17,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide has a molecular weight of 313.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-methyl-4-(trifluoromethyl)imidazole-2-carboxamide is sourced from PubChem (CID 166418536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).