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

C22H19F6N3O3 — CID 90724015

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1C(F)(F)F)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C22H19F6N3O3/c23-21(24,25)15-7-5-14(6-8-15)18-13-20(34-30-18)9-11-31(12-10-20)33-19(32)29-17-4-2-1-3-16(17)22(26,27)28/h1-8,13,30H,9-12H2,(H,29,32)
InChIKeyVNAUIQMPYFRCQW-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.60
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate (PubChem CID 90724015) has the molecular formula C22H19F6N3O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
PubChem CID90724015
Molecular FormulaC22H19F6N3O3
Molecular Weight487.40 g/mol
Exact Mass487.13
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1C(F)(F)F)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C22H19F6N3O3/c23-21(24,25)15-7-5-14(6-8-15)18-13-20(34-30-18)9-11-31(12-10-20)33-19(32)29-17-4-2-1-3-16(17)22(26,27)28/h1-8,13,30H,9-12H2,(H,29,32)
InChIKeyVNAUIQMPYFRCQW-UHFFFAOYSA-N
XLogP5.60
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
CID 69278756
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-(trifluoromethyl)phenyl]carbamate
CID 69278768
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 69278793
[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-phenylcarbamate
CID 69279330
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-fluorophenyl)carbamate
CID 69279344
[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-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 87763763

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-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate (CID 90724015) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccccc1C(F)(F)F)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-(trifluoromethyl)phenyl]carbamate?
The InChIKey is VNAUIQMPYFRCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O3/c23-21(24,25)15-7-5-14(6-8-15)18-13-20(34-30-18)9-11-31(12-10-20)33-19(32)29-17-4-2-1-3-16(17)22(26,27)28/h1-8,13,30H,9-12H2,(H,29,32).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 487.40 g/mol, XLogP of 5.60, 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-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 90724015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).