[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate

C26H30F3N3O3 — CID 90961752

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
SMILESCc1cccc(C(C)(C)C)c1NC(=O)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C26H30F3N3O3/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)34-32-14-12-25(13-15-32)16-21(31-35-25)18-8-10-19(11-9-18)26(27,28)29/h5-11,16,31H,12-15H2,1-4H3,(H,30,33)
InChIKeyWCYRTXYDMJCJHY-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.19
Rot. Bonds3

About [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate (PubChem CID 90961752) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
PubChem CID90961752
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
SMILESCc1cccc(C(C)(C)C)c1NC(=O)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C26H30F3N3O3/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)34-32-14-12-25(13-15-32)16-21(31-35-25)18-8-10-19(11-9-18)26(27,28)29/h5-11,16,31H,12-15H2,1-4H3,(H,30,33)
InChIKeyWCYRTXYDMJCJHY-UHFFFAOYSA-N
XLogP6.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
CID 69278039
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 69278496
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 69278793
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 69278797
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-propylphenyl)carbamate
CID 69278800
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-methylphenyl)carbamate
CID 69278822
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 69279315
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
CID 69279345
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-ethylphenyl)carbamate
CID 69279374
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-propan-2-ylphenyl)carbamate
CID 69279841
3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90701249
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 90707254

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate (CID 90961752) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate is Cc1cccc(C(C)(C)C)c1NC(=O)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate?
The InChIKey is WCYRTXYDMJCJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)34-32-14-12-25(13-15-32)16-21(31-35-25)18-8-10-19(11-9-18)26(27,28)29/h5-11,16,31H,12-15H2,1-4H3,(H,30,33).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate has a molecular weight of 489.54 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate is sourced from PubChem (CID 90961752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).