8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one

C21H28F3N3O — CID 69486316

IUPAC8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(CC(F)(F)F)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)14-27-15-25-19(28)20(27)10-12-26(13-11-20)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,28)/t17-,18-/m1/s1
InChIKeyPRXGTAWUQKHDLM-QZTJIDSGSA-N
MW395.47 g/mol
LogP3.50
Rot. Bonds3

About 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 69486316) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID69486316
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(CC(F)(F)F)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)14-27-15-25-19(28)20(27)10-12-26(13-11-20)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,28)/t17-,18-/m1/s1
InChIKeyPRXGTAWUQKHDLM-QZTJIDSGSA-N
XLogP3.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 69486316) is 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(CC(F)(F)F)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2.
What is the InChIKey of 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PRXGTAWUQKHDLM-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28F3N3O/c22-21(23,24)14-27-15-25-19(28)20(27)10-12-26(13-11-20)18-9-5-4-8-17(18)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,25,28)/t17-,18-/m1/s1.
What are the key properties of 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 395.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R)-2-phenylcyclohexyl]-1-(2,2,2-trifluoroethyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 69486316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).