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

C21H19F4N3O3 — CID 69278756

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
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/h1-8H,9-13H2,(H,26,29)
InChIKeyCDYFBCVTCQBIQW-UHFFFAOYSA-N
MW437.39 g/mol
LogP4.97
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate (PubChem CID 69278756) 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-2-en-8-yl] N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
PubChem CID69278756
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
SMILESO=C(Nc1ccccc1F)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
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/h1-8H,9-13H2,(H,26,29)
InChIKeyCDYFBCVTCQBIQW-UHFFFAOYSA-N
XLogP4.97
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 54.97
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-(2-fluorophenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate (CID 69278756) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-en-8-yl] N-(2-fluorophenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate is O=C(Nc1ccccc1F)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate?
The InChIKey is CDYFBCVTCQBIQW-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/h1-8H,9-13H2,(H,26,29).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate has a molecular weight of 437.39 g/mol, XLogP of 4.97, 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-(2-fluorophenyl)carbamate is sourced from PubChem (CID 69278756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).