N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine

C20H21F3N4O — CID 54759670

IUPACN-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine
SMILESCCCCNc1nnc(-c2cc(C)c3cc(C4CC4)cc(C(F)(F)F)c3n2)o1
InChIInChI=1S/C20H21F3N4O/c1-3-4-7-24-19-27-26-18(28-19)16-8-11(2)14-9-13(12-5-6-12)10-15(17(14)25-16)20(21,22)23/h8-10,12H,3-7H2,1-2H3,(H,24,27)
InChIKeyPHHQHXSNJDEZSF-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.70
Rot. Bonds6

About N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine

N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 54759670) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine
PubChem CID54759670
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine
SMILESCCCCNc1nnc(-c2cc(C)c3cc(C4CC4)cc(C(F)(F)F)c3n2)o1
InChIInChI=1S/C20H21F3N4O/c1-3-4-7-24-19-27-26-18(28-19)16-8-11(2)14-9-13(12-5-6-12)10-15(17(14)25-16)20(21,22)23/h8-10,12H,3-7H2,1-2H3,(H,24,27)
InChIKeyPHHQHXSNJDEZSF-UHFFFAOYSA-N
XLogP5.70
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine (CID 54759670) is N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine is CCCCNc1nnc(-c2cc(C)c3cc(C4CC4)cc(C(F)(F)F)c3n2)o1.
What is the InChIKey of N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is PHHQHXSNJDEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-3-4-7-24-19-27-26-18(28-19)16-8-11(2)14-9-13(12-5-6-12)10-15(17(14)25-16)20(21,22)23/h8-10,12H,3-7H2,1-2H3,(H,24,27).
What are the key properties of N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine?
N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 390.41 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[6-cyclopropyl-4-methyl-8-(trifluoromethyl)quinolin-2-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 54759670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).