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

C25H28F3N3O3 — CID 69279345

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
SMILESCC(C)(C)c1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1
InChIInChI=1S/C25H28F3N3O3/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)33-31-14-12-24(13-15-31)16-21(30-34-24)17-4-6-19(7-5-17)25(26,27)28/h4-11H,12-16H2,1-3H3,(H,29,32)
InChIKeyMUTWHYSQQFQPCY-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.13
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate (PubChem CID 69279345) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
PubChem CID69279345
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate
SMILESCC(C)(C)c1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1
InChIInChI=1S/C25H28F3N3O3/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)33-31-14-12-24(13-15-31)16-21(30-34-24)17-4-6-19(7-5-17)25(26,27)28/h4-11H,12-16H2,1-3H3,(H,29,32)
InChIKeyMUTWHYSQQFQPCY-UHFFFAOYSA-N
XLogP6.13
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.13
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-(4-tert-butylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate (CID 69279345) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate is CC(C)(C)c1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
The InChIKey is MUTWHYSQQFQPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)33-31-14-12-24(13-15-31)16-21(30-34-24)17-4-6-19(7-5-17)25(26,27)28/h4-11H,12-16H2,1-3H3,(H,29,32).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-tert-butylphenyl)carbamate has a molecular weight of 475.51 g/mol, XLogP of 6.13, 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-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 69279345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).