8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H30F4N2O5 — CID 22386707

IUPAC8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(CCC3OCCO3)CC2)C(Cc2ccc(F)cc2)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H30F4N2O5/c28-21-5-1-19(2-6-21)17-23-26(10-13-32(14-11-26)12-9-24-35-15-16-36-24)38-25(34)33(23)18-20-3-7-22(8-4-20)37-27(29,30)31/h1-8,23-24H,9-18H2
InChIKeyFZLJTJIOJPAISV-UHFFFAOYSA-N
MW538.54 g/mol
LogP4.89
Rot. Bonds8

About 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 22386707) has the molecular formula C27H30F4N2O5 and a molecular weight of 538.54 g/mol. Its IUPAC name is 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID22386707
Molecular FormulaC27H30F4N2O5
Molecular Weight538.54 g/mol
Exact Mass538.21
IUPAC Name8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(CCC3OCCO3)CC2)C(Cc2ccc(F)cc2)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H30F4N2O5/c28-21-5-1-19(2-6-21)17-23-26(10-13-32(14-11-26)12-9-24-35-15-16-36-24)38-25(34)33(23)18-20-3-7-22(8-4-20)37-27(29,30)31/h1-8,23-24H,9-18H2
InChIKeyFZLJTJIOJPAISV-UHFFFAOYSA-N
XLogP4.89
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 22386707) is 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(CCC3OCCO3)CC2)C(Cc2ccc(F)cc2)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is FZLJTJIOJPAISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O5/c28-21-5-1-19(2-6-21)17-23-26(10-13-32(14-11-26)12-9-24-35-15-16-36-24)38-25(34)33(23)18-20-3-7-22(8-4-20)37-27(29,30)31/h1-8,23-24H,9-18H2.
What are the key properties of 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 538.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,3-dioxolan-2-yl)ethyl]-4-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 22386707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).