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

C22H22F3N3O3 — CID 69278536

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate
SMILESCc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)c1
InChIInChI=1S/C22H22F3N3O3/c1-15-3-2-4-18(13-15)26-20(29)30-28-11-9-21(10-12-28)14-19(27-31-21)16-5-7-17(8-6-16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,29)
InChIKeyJKUHABGPQNZXSB-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.14
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate (PubChem CID 69278536) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate
PubChem CID69278536
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate
SMILESCc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)c1
InChIInChI=1S/C22H22F3N3O3/c1-15-3-2-4-18(13-15)26-20(29)30-28-11-9-21(10-12-28)14-19(27-31-21)16-5-7-17(8-6-16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(H,26,29)
InChIKeyJKUHABGPQNZXSB-UHFFFAOYSA-N
XLogP5.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.14
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-(3-methylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate (CID 69278536) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate is Cc1cccc(NC(=O)ON2CCC3(CC2)CC(c2ccc(C(F)(F)F)cc2)=NO3)c1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate?
The InChIKey is JKUHABGPQNZXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-15-3-2-4-18(13-15)26-20(29)30-28-11-9-21(10-12-28)14-19(27-31-21)16-5-7-17(8-6-16)22(23,24)25/h2-8,13H,9-12,14H2,1H3,(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-(3-methylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate has a molecular weight of 433.43 g/mol, XLogP of 5.14, 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-(3-methylphenyl)carbamate is sourced from PubChem (CID 69278536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).