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

C21H20F3N3O3 — CID 91131906

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(30-26-18)10-12-27(13-11-20)29-19(28)25-17-4-2-1-3-5-17/h1-9,14,26H,10-13H2,(H,25,28)
InChIKeyLLNBXJLHFJFLQN-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.58
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate (PubChem CID 91131906) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate
PubChem CID91131906
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(30-26-18)10-12-27(13-11-20)29-19(28)25-17-4-2-1-3-5-17/h1-9,14,26H,10-13H2,(H,25,28)
InChIKeyLLNBXJLHFJFLQN-UHFFFAOYSA-N
XLogP4.58
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.58
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
4-(4-methylphenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
CID 3078392
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
Tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
[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-[3-(trifluoromethyl)phenyl]carbamate
CID 69278135
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
CID 69278529
[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-phenylcarbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate (CID 91131906) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate is O=C(Nc1ccccc1)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-phenylcarbamate?
The InChIKey is LLNBXJLHFJFLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(30-26-18)10-12-27(13-11-20)29-19(28)25-17-4-2-1-3-5-17/h1-9,14,26H,10-13H2,(H,25,28).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-phenylcarbamate has a molecular weight of 419.40 g/mol, XLogP of 4.58, 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-phenylcarbamate is sourced from PubChem (CID 91131906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).