1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone

C19H24F4N2O2 — CID 143843631

IUPAC1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone
SMILESCCc1cc(F)cc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1
InChIInChI=1S/C19H24F4N2O2/c1-2-14-9-15(11-16(20)10-14)12-24-5-3-18(4-6-24)13-25(7-8-27-18)17(26)19(21,22)23/h9-11H,2-8,12-13H2,1H3
InChIKeyBEAITUMGOFYJPC-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.14
Rot. Bonds3

About 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone

1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone (PubChem CID 143843631) has the molecular formula C19H24F4N2O2 and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone
PubChem CID143843631
Molecular FormulaC19H24F4N2O2
Molecular Weight388.41 g/mol
Exact Mass388.18
IUPAC Name1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone
SMILESCCc1cc(F)cc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1
InChIInChI=1S/C19H24F4N2O2/c1-2-14-9-15(11-16(20)10-14)12-24-5-3-18(4-6-24)13-25(7-8-27-18)17(26)19(21,22)23/h9-11H,2-8,12-13H2,1H3
InChIKeyBEAITUMGOFYJPC-UHFFFAOYSA-N
XLogP3.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone (CID 143843631) is 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone is CCc1cc(F)cc(CN2CCC3(CC2)CN(C(=O)C(F)(F)F)CCO3)c1.
What is the InChIKey of 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is BEAITUMGOFYJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N2O2/c1-2-14-9-15(11-16(20)10-14)12-24-5-3-18(4-6-24)13-25(7-8-27-18)17(26)19(21,22)23/h9-11H,2-8,12-13H2,1H3.
What are the key properties of 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone?
1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 388.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-ethyl-5-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 143843631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).