N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

C21H18F2N8O — CID 162722395

IUPACN-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(NC5=NCCN5)cc4)nn3)cc2)o1
InChIInChI=1S/C21H18F2N8O/c22-18(23)20-29-28-19(32-20)15-3-1-13(2-4-15)11-31-12-17(27-30-31)14-5-7-16(8-6-14)26-21-24-9-10-25-21/h1-8,12,18H,9-11H2,(H2,24,25,26)
InChIKeyTYHUIOMFTMEPGK-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.35
Rot. Bonds6

About N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine

N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 162722395) has the molecular formula C21H18F2N8O and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
PubChem CID162722395
Molecular FormulaC21H18F2N8O
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC NameN-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(NC5=NCCN5)cc4)nn3)cc2)o1
InChIInChI=1S/C21H18F2N8O/c22-18(23)20-29-28-19(32-20)15-3-1-13(2-4-15)11-31-12-17(27-30-31)14-5-7-16(8-6-14)26-21-24-9-10-25-21/h1-8,12,18H,9-11H2,(H2,24,25,26)
InChIKeyTYHUIOMFTMEPGK-UHFFFAOYSA-N
XLogP3.35
TPSA106.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine (CID 162722395) is N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine is FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(NC5=NCCN5)cc4)nn3)cc2)o1.
What is the InChIKey of N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is TYHUIOMFTMEPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N8O/c22-18(23)20-29-28-19(32-20)15-3-1-13(2-4-15)11-31-12-17(27-30-31)14-5-7-16(8-6-14)26-21-24-9-10-25-21/h1-8,12,18H,9-11H2,(H2,24,25,26).
What are the key properties of N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine?
N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 436.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 162722395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).