[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid

C21H25F3N4O4 — CID 88545598

IUPAC[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid
SMILESCC(C)(C)C1CC(N(Cc2ccc3ccc(=O)[nH]c3n2)C(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N4O4/c1-20(2,3)15-10-14(8-9-27(15)18(30)21(22,23)24)28(19(31)32)11-13-6-4-12-5-7-16(29)26-17(12)25-13/h4-7,14-15H,8-11H2,1-3H3,(H,31,32)(H,25,26,29)
InChIKeyJDEAQAKKLQGUFX-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.37
Rot. Bonds3

About [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid

[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid (PubChem CID 88545598) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid
PubChem CID88545598
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid
SMILESCC(C)(C)C1CC(N(Cc2ccc3ccc(=O)[nH]c3n2)C(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N4O4/c1-20(2,3)15-10-14(8-9-27(15)18(30)21(22,23)24)28(19(31)32)11-13-6-4-12-5-7-16(29)26-17(12)25-13/h4-7,14-15H,8-11H2,1-3H3,(H,31,32)(H,25,26,29)
InChIKeyJDEAQAKKLQGUFX-UHFFFAOYSA-N
XLogP3.37
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid?
The IUPAC name of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid (CID 88545598) is [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid?
The canonical SMILES for [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid is CC(C)(C)C1CC(N(Cc2ccc3ccc(=O)[nH]c3n2)C(=O)O)CCN1C(=O)C(F)(F)F.
What is the InChIKey of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid?
The InChIKey is JDEAQAKKLQGUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-20(2,3)15-10-14(8-9-27(15)18(30)21(22,23)24)28(19(31)32)11-13-6-4-12-5-7-16(29)26-17(12)25-13/h4-7,14-15H,8-11H2,1-3H3,(H,31,32)(H,25,26,29).
What are the key properties of [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid?
[2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid has a molecular weight of 454.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]-[(7-oxo-8H-1,8-naphthyridin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 88545598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).