(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

C21H19ClF3N3O3 — CID 69279370

IUPAC(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)ON1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C21H19ClF3N3O3/c22-16-7-6-15(21(23,24)25)12-17(16)26-19(29)30-28-10-8-20(9-11-28)13-18(27-31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,26,29)
InChIKeyPLPZWQOQGCKZMS-UHFFFAOYSA-N
MW453.85 g/mol
LogP5.48
Rot. Bonds3

About (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 69279370) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID69279370
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)ON1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C21H19ClF3N3O3/c22-16-7-6-15(21(23,24)25)12-17(16)26-19(29)30-28-10-8-20(9-11-28)13-18(27-31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,26,29)
InChIKeyPLPZWQOQGCKZMS-UHFFFAOYSA-N
XLogP5.48
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (CID 69279370) is (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cc(C(F)(F)F)ccc1Cl)ON1CCC2(CC1)CC(c1ccccc1)=NO2.
What is the InChIKey of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is PLPZWQOQGCKZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c22-16-7-6-15(21(23,24)25)12-17(16)26-19(29)30-28-10-8-20(9-11-28)13-18(27-31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,26,29).
What are the key properties of (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 453.85 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69279370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).