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

C22H22F3N3O3 — CID 69278822

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H22F3N3O3/c1-15-4-2-3-5-18(15)26-20(29)30-28-12-10-21(11-13-28)14-19(27-31-21)16-6-8-17(9-7-16)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyWLIWRAQFZYEKMC-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-(2-methylphenyl)carbamate

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-methylphenyl)carbamate (PubChem CID 69278822) 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-(2-methylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-methylphenyl)carbamate
PubChem CID69278822
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-(2-methylphenyl)carbamate
SMILESCc1ccccc1NC(=O)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H22F3N3O3/c1-15-4-2-3-5-18(15)26-20(29)30-28-12-10-21(11-13-28)14-19(27-31-21)16-6-8-17(9-7-16)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyWLIWRAQFZYEKMC-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-(2-methylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-methylphenyl)carbamate (CID 69278822) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-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-(2-methylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-methylphenyl)carbamate is Cc1ccccc1NC(=O)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-methylphenyl)carbamate?
The InChIKey is WLIWRAQFZYEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-15-4-2-3-5-18(15)26-20(29)30-28-12-10-21(11-13-28)14-19(27-31-21)16-6-8-17(9-7-16)22(23,24)25/h2-9H,10-14H2,1H3,(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-(2-methylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-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-(2-methylphenyl)carbamate is sourced from PubChem (CID 69278822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).