5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione

C21H34ClFN4O2 — CID 153473300

IUPAC5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione
SMILESCC(C)N1CC(=O)N(CC2CCC(Cl)CC2)C2(CN(C3CCC(F)CN3)C2)C1=O
InChIInChI=1S/C21H34ClFN4O2/c1-14(2)26-11-19(28)27(10-15-3-5-16(22)6-4-15)21(20(26)29)12-25(13-21)18-8-7-17(23)9-24-18/h14-18,24H,3-13H2,1-2H3
InChIKeyXOBQVODTZAOMOF-UHFFFAOYSA-N
MW428.98 g/mol
LogP1.97
Rot. Bonds4

About 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione

5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione (PubChem CID 153473300) has the molecular formula C21H34ClFN4O2 and a molecular weight of 428.98 g/mol. Its IUPAC name is 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione.

Molecular Properties

Compound Name5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione
PubChem CID153473300
Molecular FormulaC21H34ClFN4O2
Molecular Weight428.98 g/mol
Exact Mass428.24
IUPAC Name5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione
SMILESCC(C)N1CC(=O)N(CC2CCC(Cl)CC2)C2(CN(C3CCC(F)CN3)C2)C1=O
InChIInChI=1S/C21H34ClFN4O2/c1-14(2)26-11-19(28)27(10-15-3-5-16(22)6-4-15)21(20(26)29)12-25(13-21)18-8-7-17(23)9-24-18/h14-18,24H,3-13H2,1-2H3
InChIKeyXOBQVODTZAOMOF-UHFFFAOYSA-N
XLogP1.97
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
The IUPAC name of 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione (CID 153473300) is 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione.
What is the SMILES notation for 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
The canonical SMILES for 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione is CC(C)N1CC(=O)N(CC2CCC(Cl)CC2)C2(CN(C3CCC(F)CN3)C2)C1=O.
What is the InChIKey of 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
The InChIKey is XOBQVODTZAOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClFN4O2/c1-14(2)26-11-19(28)27(10-15-3-5-16(22)6-4-15)21(20(26)29)12-25(13-21)18-8-7-17(23)9-24-18/h14-18,24H,3-13H2,1-2H3.
What are the key properties of 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione has a molecular weight of 428.98 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorocyclohexyl)methyl]-2-(5-fluoropiperidin-2-yl)-8-propan-2-yl-2,5,8-triazaspiro[3.5]nonane-6,9-dione is sourced from PubChem (CID 153473300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).