[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

C22H21ClF3N3O3 — CID 69278097

IUPAC[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(C2=NOC3(CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)cc1
InChIInChI=1S/C22H21ClF3N3O3/c1-14-2-4-15(5-3-14)19-13-21(32-28-19)8-10-29(11-9-21)31-20(30)27-18-12-16(22(24,25)26)6-7-17(18)23/h2-7,12H,8-11,13H2,1H3,(H,27,30)
InChIKeyXPLBOAYBDDXGEG-UHFFFAOYSA-N
MW467.88 g/mol
LogP5.79
Rot. Bonds3

About [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 69278097) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID69278097
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(C2=NOC3(CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)cc1
InChIInChI=1S/C22H21ClF3N3O3/c1-14-2-4-15(5-3-14)19-13-21(32-28-19)8-10-29(11-9-21)31-20(30)27-18-12-16(22(24,25)26)6-7-17(18)23/h2-7,12H,8-11,13H2,1H3,(H,27,30)
InChIKeyXPLBOAYBDDXGEG-UHFFFAOYSA-N
XLogP5.79
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (CID 69278097) is [3-(4-methylphenyl)-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-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is Cc1ccc(C2=NOC3(CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XPLBOAYBDDXGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-14-2-4-15(5-3-14)19-13-21(32-28-19)8-10-29(11-9-21)31-20(30)27-18-12-16(22(24,25)26)6-7-17(18)23/h2-7,12H,8-11,13H2,1H3,(H,27,30).
What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 467.88 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69278097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).