3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile

C27H30F3N3O3 — CID 11237379

IUPAC3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESCCN1CC2(CCN(CCCOC(c3cccc(C#N)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C27H30F3N3O3/c1-2-33-19-26(36-25(33)34)10-13-32(14-11-26)12-5-15-35-24(21-7-3-6-20(16-21)18-31)22-8-4-9-23(17-22)27(28,29)30/h3-4,6-9,16-17,24H,2,5,10-15,19H2,1H3
InChIKeyNFNXRHHMWYMTMM-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.38
Rot. Bonds8

About 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile

3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 11237379) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
PubChem CID11237379
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
SMILESCCN1CC2(CCN(CCCOC(c3cccc(C#N)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O
InChIInChI=1S/C27H30F3N3O3/c1-2-33-19-26(36-25(33)34)10-13-32(14-11-26)12-5-15-35-24(21-7-3-6-20(16-21)18-31)22-8-4-9-23(17-22)27(28,29)30/h3-4,6-9,16-17,24H,2,5,10-15,19H2,1H3
InChIKeyNFNXRHHMWYMTMM-UHFFFAOYSA-N
XLogP5.38
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The IUPAC name of 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile (CID 11237379) is 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile is CCN1CC2(CCN(CCCOC(c3cccc(C#N)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
The InChIKey is NFNXRHHMWYMTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-2-33-19-26(36-25(33)34)10-13-32(14-11-26)12-5-15-35-24(21-7-3-6-20(16-21)18-31)22-8-4-9-23(17-22)27(28,29)30/h3-4,6-9,16-17,24H,2,5,10-15,19H2,1H3.
What are the key properties of 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile?
3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 501.55 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)propoxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 11237379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).