(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone

C20H36F2N4O2 — CID 135291674

IUPAC(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)C2NCN(C3CCCCCCCC3)N2)CC1(F)F
InChIInChI=1S/C20H36F2N4O2/c1-15(2)28-17-11-12-25(13-20(17,21)22)19(27)18-23-14-26(24-18)16-9-7-5-3-4-6-8-10-16/h15-18,23-24H,3-14H2,1-2H3/t17-,18?/m0/s1
InChIKeyGJKSDARSMGRXKG-ZENAZSQFSA-N
MW402.53 g/mol
LogP2.84
Rot. Bonds4

About (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone

(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone (PubChem CID 135291674) has the molecular formula C20H36F2N4O2 and a molecular weight of 402.53 g/mol. Its IUPAC name is (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone
PubChem CID135291674
Molecular FormulaC20H36F2N4O2
Molecular Weight402.53 g/mol
Exact Mass402.28
IUPAC Name(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCC(C)O[C@H]1CCN(C(=O)C2NCN(C3CCCCCCCC3)N2)CC1(F)F
InChIInChI=1S/C20H36F2N4O2/c1-15(2)28-17-11-12-25(13-20(17,21)22)19(27)18-23-14-26(24-18)16-9-7-5-3-4-6-8-10-16/h15-18,23-24H,3-14H2,1-2H3/t17-,18?/m0/s1
InChIKeyGJKSDARSMGRXKG-ZENAZSQFSA-N
XLogP2.84
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)methanone
CID 162278259
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone
CID 139353552
(1-cycloheptylpyrazolidin-4-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 135291751
[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl] hypoiodite
CID 121246905
(4,4-difluoropyrrolidin-2-yl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 77444038
3-[2-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)propan-2-yl]-1,3-oxazinane
CID 138525344
1-(4-ethoxy-3,3-difluoropiperidin-1-yl)-2-hydroxyethanone
CID 145052655
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-3-yl]methanone
CID 121247092
tert-butyl 4-(3-cyanopent-4-en-2-yloxy)-3,3-difluoropiperidine-1-carboxylate
CID 162573002
1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
CID 162572350
cycloheptyl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155764605
cyclobutyl-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110725421

Frequently Asked Questions

What is the IUPAC name of (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The IUPAC name of (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone (CID 135291674) is (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone.
What is the SMILES notation for (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The canonical SMILES for (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone is CC(C)O[C@H]1CCN(C(=O)C2NCN(C3CCCCCCCC3)N2)CC1(F)F.
What is the InChIKey of (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The InChIKey is GJKSDARSMGRXKG-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H36F2N4O2/c1-15(2)28-17-11-12-25(13-20(17,21)22)19(27)18-23-14-26(24-18)16-9-7-5-3-4-6-8-10-16/h15-18,23-24H,3-14H2,1-2H3/t17-,18?/m0/s1.
What are the key properties of (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone has a molecular weight of 402.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone is sourced from PubChem (CID 135291674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).