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

C26H30F3N3O3 — CID 69278039

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
SMILESCc1cccc(C(C)(C)C)c1NC(=O)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
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/h5-11H,12-16H2,1-4H3,(H,30,33)
InChIKeyLSUNNSYCNVPKOP-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.43
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate (PubChem CID 69278039) 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-2-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-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
PubChem CID69278039
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
SMILESCc1cccc(C(C)(C)C)c1NC(=O)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
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/h5-11H,12-16H2,1-4H3,(H,30,33)
InChIKeyLSUNNSYCNVPKOP-UHFFFAOYSA-N
XLogP6.43
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate (CID 69278039) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-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-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate is Cc1cccc(C(C)(C)C)c1NC(=O)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate?
The InChIKey is LSUNNSYCNVPKOP-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/h5-11H,12-16H2,1-4H3,(H,30,33).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate has a molecular weight of 489.54 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 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-2-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate is sourced from PubChem (CID 69278039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).