(4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone

C26H30F3N3O2 — CID 46904986

IUPAC(4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
SMILESCC(C)N1CC2(CC(c3ccccc3C(F)(F)F)=NO2)CN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30F3N3O2/c1-17(2)31-15-25(14-22(30-34-25)20-8-6-7-9-21(20)26(27,28)29)16-32(31)23(33)18-10-12-19(13-11-18)24(3,4)5/h6-13,17H,14-16H2,1-5H3
InChIKeyDBNUQXFWIGKLLI-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.65
Rot. Bonds3

About (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone

(4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone (PubChem CID 46904986) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
PubChem CID46904986
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name(4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
SMILESCC(C)N1CC2(CC(c3ccccc3C(F)(F)F)=NO2)CN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30F3N3O2/c1-17(2)31-15-25(14-22(30-34-25)20-8-6-7-9-21(20)26(27,28)29)16-32(31)23(33)18-10-12-19(13-11-18)24(3,4)5/h6-13,17H,14-16H2,1-5H3
InChIKeyDBNUQXFWIGKLLI-UHFFFAOYSA-N
XLogP5.65
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone with MolForge

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Related Compounds

(4-Tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
CID 46904984
(2-Fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
CID 134788460
Phenyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
CID 134789261
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
CID 134789664
(3-Phenyl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 134790611
[4-(Trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
CID 134790899
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134791570
(3-Benzyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl)-(4-methylphenyl)methanone
CID 134795585
3-Fluoro-N-{[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl}-N-{[4-(trifluoromethyl)phenyl]methyl}benzamide
CID 45977488
2-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]isoindole-1,3-dione
CID 153580586
3-fluoro-N-methyl-N-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 8051085
3-fluoro-N-methyl-N-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 8051086

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone (CID 46904986) is (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone is CC(C)N1CC2(CC(c3ccccc3C(F)(F)F)=NO2)CN1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
The InChIKey is DBNUQXFWIGKLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-17(2)31-15-25(14-22(30-34-25)20-8-6-7-9-21(20)26(27,28)29)16-32(31)23(33)18-10-12-19(13-11-18)24(3,4)5/h6-13,17H,14-16H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
(4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone has a molecular weight of 473.54 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone is sourced from PubChem (CID 46904986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).