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

C22H30F3N3O — CID 18441847

IUPAC8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(CCC(F)(F)F)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIInChI=1S/C22H30F3N3O/c23-22(24,25)12-15-28-16-26-20(29)21(28)10-13-27(14-11-21)19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H,26,29)
InChIKeyGKDBNHMAUAQLAV-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.89
Rot. Bonds4

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

8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 18441847) has the molecular formula C22H30F3N3O and a molecular weight of 409.50 g/mol. Its IUPAC name is 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID18441847
Molecular FormulaC22H30F3N3O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(CCC(F)(F)F)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIInChI=1S/C22H30F3N3O/c23-22(24,25)12-15-28-16-26-20(29)21(28)10-13-27(14-11-21)19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H,26,29)
InChIKeyGKDBNHMAUAQLAV-UHFFFAOYSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 18441847) is 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(CCC(F)(F)F)C12CCN(C1CCCCC1c1ccccc1)CC2.
What is the InChIKey of 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is GKDBNHMAUAQLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O/c23-22(24,25)12-15-28-16-26-20(29)21(28)10-13-27(14-11-21)19-9-5-4-8-18(19)17-6-2-1-3-7-17/h1-3,6-7,18-19H,4-5,8-16H2,(H,26,29).
What are the key properties of 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 409.50 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylcyclohexyl)-1-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 18441847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).