4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid

C11H13F6N3O4 — CID 18449277

IUPAC4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNC(=O)C(F)(F)F)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H13F6N3O4/c12-10(13,14)6(21)18-5-9(19-7(22)11(15,16)17)1-3-20(4-2-9)8(23)24/h1-5H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyWCSYNEBYGQISCD-UHFFFAOYSA-N
MW365.23 g/mol
LogP0.86
Rot. Bonds3

About 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid

4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 18449277) has the molecular formula C11H13F6N3O4 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID18449277
Molecular FormulaC11H13F6N3O4
Molecular Weight365.23 g/mol
Exact Mass365.08
IUPAC Name4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNC(=O)C(F)(F)F)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H13F6N3O4/c12-10(13,14)6(21)18-5-9(19-7(22)11(15,16)17)1-3-20(4-2-9)8(23)24/h1-5H2,(H,18,21)(H,19,22)(H,23,24)
InChIKeyWCSYNEBYGQISCD-UHFFFAOYSA-N
XLogP0.86
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid (CID 18449277) is 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CNC(=O)C(F)(F)F)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is WCSYNEBYGQISCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N3O4/c12-10(13,14)6(21)18-5-9(19-7(22)11(15,16)17)1-3-20(4-2-9)8(23)24/h1-5H2,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid?
4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 365.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18449277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).