4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C25H26F3N3O3 — CID 122573887

IUPAC4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12
InChIInChI=1S/C25H26F3N3O3/c1-23(2,3)16-12-17(14-6-8-15(9-7-14)25(26,27)28)30-18-13-19(34-20(16)18)21(32)31-11-10-29-22(33)24(31,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,29,33)
InChIKeyJVIRPIMTJHBHBB-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.16
Rot. Bonds2

About 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573887) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122573887
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12
InChIInChI=1S/C25H26F3N3O3/c1-23(2,3)16-12-17(14-6-8-15(9-7-14)25(26,27)28)30-18-13-19(34-20(16)18)21(32)31-11-10-29-22(33)24(31,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,29,33)
InChIKeyJVIRPIMTJHBHBB-UHFFFAOYSA-N
XLogP5.16
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122573887) is 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is JVIRPIMTJHBHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-23(2,3)16-12-17(14-6-8-15(9-7-14)25(26,27)28)30-18-13-19(34-20(16)18)21(32)31-11-10-29-22(33)24(31,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,29,33).
What are the key properties of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 473.50 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).