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

C22H19F6N3O3 — CID 91176235

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)OC1=C(c2ccc(C(F)(F)F)cc2)NOC12CCNCC2
InChIInChI=1S/C22H19F6N3O3/c23-21(24,25)14-6-4-13(5-7-14)17-18(20(34-31-17)8-10-29-11-9-20)33-19(32)30-16-3-1-2-15(12-16)22(26,27)28/h1-7,12,29,31H,8-11H2,(H,30,32)
InChIKeyOJDMNQWHBICNIH-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.30
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 91176235) has the molecular formula C22H19F6N3O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID91176235
Molecular FormulaC22H19F6N3O3
Molecular Weight487.40 g/mol
Exact Mass487.13
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)OC1=C(c2ccc(C(F)(F)F)cc2)NOC12CCNCC2
InChIInChI=1S/C22H19F6N3O3/c23-21(24,25)14-6-4-13(5-7-14)17-18(20(34-31-17)8-10-29-11-9-20)33-19(32)30-16-3-1-2-15(12-16)22(26,27)28/h1-7,12,29,31H,8-11H2,(H,30,32)
InChIKeyOJDMNQWHBICNIH-UHFFFAOYSA-N
XLogP5.30
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Oxazolone, 4-(4-fluorophenyl)-5-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
CID 3078366
[1-benzyl-4-(dimethylamino)piperidin-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 89904178
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90724015
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
CID 90829597
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 90872074
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-propylphenyl)carbamate
CID 90887199
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90905689
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate
CID 90938870
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90995971
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 91004027
N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91029340
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-fluorophenyl)carbamate
CID 91044121

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 91176235) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1cccc(C(F)(F)F)c1)OC1=C(c2ccc(C(F)(F)F)cc2)NOC12CCNCC2.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OJDMNQWHBICNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O3/c23-21(24,25)14-6-4-13(5-7-14)17-18(20(34-31-17)8-10-29-11-9-20)33-19(32)30-16-3-1-2-15(12-16)22(26,27)28/h1-7,12,29,31H,8-11H2,(H,30,32).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 487.40 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 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-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91176235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).