(4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone

C20H37FN4O2 — CID 138525335

IUPAC(4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)C2NNC(C3CCCCCCC3)C2N)C[C@H]1F
InChIInChI=1S/C20H37FN4O2/c1-13(2)27-16-10-11-25(12-15(16)21)20(26)19-17(22)18(23-24-19)14-8-6-4-3-5-7-9-14/h13-19,23-24H,3-12,22H2,1-2H3/t15-,16+,17?,18?,19?/m1/s1
InChIKeyLTMYQMZZWSTXJT-DHSYNGAXSA-N
MW384.54 g/mol
LogP1.88
Rot. Bonds4

About (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone

(4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone (PubChem CID 138525335) has the molecular formula C20H37FN4O2 and a molecular weight of 384.54 g/mol. Its IUPAC name is (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
PubChem CID138525335
Molecular FormulaC20H37FN4O2
Molecular Weight384.54 g/mol
Exact Mass384.29
IUPAC Name(4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)C2NNC(C3CCCCCCC3)C2N)C[C@H]1F
InChIInChI=1S/C20H37FN4O2/c1-13(2)27-16-10-11-25(12-15(16)21)20(26)19-17(22)18(23-24-19)14-8-6-4-3-5-7-9-14/h13-19,23-24H,3-12,22H2,1-2H3/t15-,16+,17?,18?,19?/m1/s1
InChIKeyLTMYQMZZWSTXJT-DHSYNGAXSA-N
XLogP1.88
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The IUPAC name of (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone (CID 138525335) is (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The canonical SMILES for (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone is CC(C)O[C@H]1CCN(C(=O)C2NNC(C3CCCCCCC3)C2N)C[C@H]1F.
What is the InChIKey of (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The InChIKey is LTMYQMZZWSTXJT-DHSYNGAXSA-N. The full InChI is InChI=1S/C20H37FN4O2/c1-13(2)27-16-10-11-25(12-15(16)21)20(26)19-17(22)18(23-24-19)14-8-6-4-3-5-7-9-14/h13-19,23-24H,3-12,22H2,1-2H3/t15-,16+,17?,18?,19?/m1/s1.
What are the key properties of (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
(4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone has a molecular weight of 384.54 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-cyclooctylpyrazolidin-3-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone is sourced from PubChem (CID 138525335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).