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

C24H26F3N3O3 — CID 69278529

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1
InChIInChI=1S/C24H26F3N3O3/c1-16(2)17-5-9-20(10-6-17)28-22(31)32-30-13-11-23(12-14-30)15-21(29-33-23)18-3-7-19(8-4-18)24(25,26)27/h3-10,16H,11-15H2,1-2H3,(H,28,31)
InChIKeyRZJQCABWSOUYFE-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.95
Rot. Bonds4

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate (PubChem CID 69278529) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
PubChem CID69278529
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)cc1
InChIInChI=1S/C24H26F3N3O3/c1-16(2)17-5-9-20(10-6-17)28-22(31)32-30-13-11-23(12-14-30)15-21(29-33-23)18-3-7-19(8-4-18)24(25,26)27/h3-10,16H,11-15H2,1-2H3,(H,28,31)
InChIKeyRZJQCABWSOUYFE-UHFFFAOYSA-N
XLogP5.95
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.95
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-propan-2-ylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate (CID 69278529) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate is CC(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-propan-2-ylphenyl)carbamate?
The InChIKey is RZJQCABWSOUYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-16(2)17-5-9-20(10-6-17)28-22(31)32-30-13-11-23(12-14-30)15-21(29-33-23)18-3-7-19(8-4-18)24(25,26)27/h3-10,16H,11-15H2,1-2H3,(H,28,31).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 461.48 g/mol, XLogP of 5.95, 4 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-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 69278529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).