2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C22H23F3N2O6 — CID 68780782

IUPAC2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIInChI=1S/C22H23F3N2O6/c1-21(2,3)27(9-16(28)29)20(32)17-18(30)14-10-33-11-15(14)26(19(17)31)8-12-4-6-13(7-5-12)22(23,24)25/h4-7,30H,8-11H2,1-3H3,(H,28,29)
InChIKeyUTPVKMOIJTXOJQ-UHFFFAOYSA-N
MW468.43 g/mol
LogP2.98
Rot. Bonds5

About 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 68780782) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID68780782
Molecular FormulaC22H23F3N2O6
Molecular Weight468.43 g/mol
Exact Mass468.15
IUPAC Name2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIInChI=1S/C22H23F3N2O6/c1-21(2,3)27(9-16(28)29)20(32)17-18(30)14-10-33-11-15(14)26(19(17)31)8-12-4-6-13(7-5-12)22(23,24)25/h4-7,30H,8-11H2,1-3H3,(H,28,29)
InChIKeyUTPVKMOIJTXOJQ-UHFFFAOYSA-N
XLogP2.98
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 68780782) is 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2.
What is the InChIKey of 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is UTPVKMOIJTXOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6/c1-21(2,3)27(9-16(28)29)20(32)17-18(30)14-10-33-11-15(14)26(19(17)31)8-12-4-6-13(7-5-12)22(23,24)25/h4-7,30H,8-11H2,1-3H3,(H,28,29).
What are the key properties of 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 468.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68780782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).