2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole

C17H17F5N4O4 — CID 166967081

IUPAC2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole
SMILESC=CC(F)(F)C(C)c1nnc(-c2nc(O[C@H](C)CC)c(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H17F5N4O4/c1-5-8(3)29-14-10(17(20,21)22)7-11(26(27)28)12(23-14)15-25-24-13(30-15)9(4)16(18,19)6-2/h6-9H,2,5H2,1,3-4H3/t8-,9?/m1/s1
InChIKeyUEGJDURURWBFBT-VEDVMXKPSA-N
MW436.34 g/mol
LogP5.16
Rot. Bonds8

About 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole

2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole (PubChem CID 166967081) has the molecular formula C17H17F5N4O4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole
PubChem CID166967081
Molecular FormulaC17H17F5N4O4
Molecular Weight436.34 g/mol
Exact Mass436.12
IUPAC Name2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole
SMILESC=CC(F)(F)C(C)c1nnc(-c2nc(O[C@H](C)CC)c(C(F)(F)F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C17H17F5N4O4/c1-5-8(3)29-14-10(17(20,21)22)7-11(26(27)28)12(23-14)15-25-24-13(30-15)9(4)16(18,19)6-2/h6-9H,2,5H2,1,3-4H3/t8-,9?/m1/s1
InChIKeyUEGJDURURWBFBT-VEDVMXKPSA-N
XLogP5.16
TPSA104.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole (CID 166967081) is 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole is C=CC(F)(F)C(C)c1nnc(-c2nc(O[C@H](C)CC)c(C(F)(F)F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole?
The InChIKey is UEGJDURURWBFBT-VEDVMXKPSA-N. The full InChI is InChI=1S/C17H17F5N4O4/c1-5-8(3)29-14-10(17(20,21)22)7-11(26(27)28)12(23-14)15-25-24-13(30-15)9(4)16(18,19)6-2/h6-9H,2,5H2,1,3-4H3/t8-,9?/m1/s1.
What are the key properties of 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole?
2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole has a molecular weight of 436.34 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R)-butan-2-yl]oxy-3-nitro-5-(trifluoromethyl)-2-pyridinyl]-5-(3,3-difluoropent-4-en-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 166967081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).