8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H26F6N2O5 — CID 139975881

About 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 139975881) has the molecular formula C29H26F6N2O5 and a molecular weight of 596.52 g/mol. Its IUPAC name is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 139975881
• Molecular Formula: C29H26F6N2O5
• Molecular Weight: 596.52 g/mol
• Exact Mass: 596.17
• IUPAC Name: 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: O=C1OC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)CN1C(=O)c1ccco1
• InChI: InChI=1S/C29H26F6N2O5/c30-28(31,32)21-6-1-4-19(16-21)24(20-5-2-7-22(17-20)29(33,34)35)41-15-13-36-11-9-27(10-12-36)18-37(26(39)42-27)25(38)23-8-3-14-40-23/h1-8,14,16-17,24H,9-13,15,18H2
• InChIKey: DIHUPAKORIASJN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 139975881) is 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(CCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)CN1C(=O)c1ccco1.

What is the InChIKey of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is DIHUPAKORIASJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2O5/c30-28(31,32)21-6-1-4-19(16-21)24(20-5-2-7-22(17-20)29(33,34)35)41-15-13-36-11-9-27(10-12-36)18-37(26(39)42-27)25(38)23-8-3-14-40-23/h1-8,14,16-17,24H,9-13,15,18H2.

What are the key properties of 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 596.52 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[bis[3-(trifluoromethyl)phenyl]methoxy]ethyl]-3-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139975881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).