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

C21H19F4N3O3 — CID 90872074

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H19F4N3O3/c22-16-3-1-2-4-17(16)26-19(29)30-28-11-9-20(10-12-28)13-18(27-31-20)14-5-7-15(8-6-14)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29)
InChIKeyOSKGTUJQJPBLHE-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.72
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate (PubChem CID 90872074) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
PubChem CID90872074
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H19F4N3O3/c22-16-3-1-2-4-17(16)26-19(29)30-28-11-9-20(10-12-28)13-18(27-31-20)14-5-7-15(8-6-14)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29)
InChIKeyOSKGTUJQJPBLHE-UHFFFAOYSA-N
XLogP4.72
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-phenyl-1-piperazinyl)ethyl)-
CID 3040746
2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
CID 3078366
tert-butyl 4-[4-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072558
tert-butyl 4-[3-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 23137612
tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601
(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-(3-fluorophenyl)carbamate
CID 68980911
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate
CID 69278116
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-(2-fluorophenyl)carbamate
CID 69278494
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate
CID 69278536
[3-[4-(trifluoromethyl)phenyl]-1-oxa-8-aza-2-azoniaspiro[4.5]dec-2-en-2-yl] N-(3-fluorophenyl)carbamate
CID 69278548
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 69278739
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
CID 69278756

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-fluorophenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate (CID 90872074) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)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-fluorophenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate is O=C(Nc1ccccc1F)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-fluorophenyl)carbamate?
The InChIKey is OSKGTUJQJPBLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c22-16-3-1-2-4-17(16)26-19(29)30-28-11-9-20(10-12-28)13-18(27-31-20)14-5-7-15(8-6-14)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate has a molecular weight of 437.39 g/mol, XLogP of 4.72, 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-fluorophenyl)carbamate is sourced from PubChem (CID 90872074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).