1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C16H16ClFN4O — CID 137096074

IUPAC1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3c[nH]cc3-c3ccc(F)cc3)n2)CCC1
InChIInChI=1S/C16H15FN4O.ClH/c17-11-4-2-10(3-5-11)12-8-19-9-13(12)14-20-15(21-22-14)16(18)6-1-7-16;/h2-5,8-9,19H,1,6-7,18H2;1H
InChIKeyFHGVKPVOVQLIAN-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.63
Rot. Bonds3

About 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 137096074) has the molecular formula C16H16ClFN4O and a molecular weight of 334.78 g/mol. Its IUPAC name is 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID137096074
Molecular FormulaC16H16ClFN4O
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3c[nH]cc3-c3ccc(F)cc3)n2)CCC1
InChIInChI=1S/C16H15FN4O.ClH/c17-11-4-2-10(3-5-11)12-8-19-9-13(12)14-20-15(21-22-14)16(18)6-1-7-16;/h2-5,8-9,19H,1,6-7,18H2;1H
InChIKeyFHGVKPVOVQLIAN-UHFFFAOYSA-N
XLogP3.63
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864790
1-[5-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120863453
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354112
1-[5-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862714
1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61351714
1-[5-[2-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860111
1-[5-[2-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860112
1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859978
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864382
1-[5-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859443
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 137096074) is 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3c[nH]cc3-c3ccc(F)cc3)n2)CCC1.
What is the InChIKey of 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is FHGVKPVOVQLIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O.ClH/c17-11-4-2-10(3-5-11)12-8-19-9-13(12)14-20-15(21-22-14)16(18)6-1-7-16;/h2-5,8-9,19H,1,6-7,18H2;1H.
What are the key properties of 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 334.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 137096074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).