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

C26H30F3N3O2 — CID 69317066

IUPACN-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C26H30F3N3O2/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)32-14-12-25(13-15-32)16-21(31-34-25)18-8-10-19(11-9-18)26(27,28)29/h5-11H,12-16H2,1-4H3,(H,30,33)
InChIKeyZBJPJLHLCUORPY-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.50
Rot. Bonds2

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

N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69317066) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID69317066
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC NameN-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C26H30F3N3O2/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)32-14-12-25(13-15-32)16-21(31-34-25)18-8-10-19(11-9-18)26(27,28)29/h5-11H,12-16H2,1-4H3,(H,30,33)
InChIKeyZBJPJLHLCUORPY-UHFFFAOYSA-N
XLogP6.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69317066) is N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is Cc1cccc(C(C)(C)C)c1NC(=O)N1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is ZBJPJLHLCUORPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-17-6-5-7-20(24(2,3)4)22(17)30-23(33)32-14-12-25(13-15-32)16-21(31-34-25)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 N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69317066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).