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

C22H18ClF6N3O3 — CID 87764803

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H18ClF6N3O3/c23-17-6-5-15(11-16(17)22(27,28)29)30-19(33)34-32-9-7-20(8-10-32)12-18(31-35-20)13-1-3-14(4-2-13)21(24,25)26/h1-6,11H,7-10,12H2,(H,30,33)
InChIKeyNGDZVPFUPFSTNE-UHFFFAOYSA-N
MW521.85 g/mol
LogP6.50
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 87764803) has the molecular formula C22H18ClF6N3O3 and a molecular weight of 521.85 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID87764803
Molecular FormulaC22H18ClF6N3O3
Molecular Weight521.85 g/mol
Exact Mass521.09
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CC(c1ccc(C(F)(F)F)cc1)=NO2
InChIInChI=1S/C22H18ClF6N3O3/c23-17-6-5-15(11-16(17)22(27,28)29)30-19(33)34-32-9-7-20(8-10-32)12-18(31-35-20)13-1-3-14(4-2-13)21(24,25)26/h1-6,11H,7-10,12H2,(H,30,33)
InChIKeyNGDZVPFUPFSTNE-UHFFFAOYSA-N
XLogP6.50
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 87764803) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)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-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is NGDZVPFUPFSTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF6N3O3/c23-17-6-5-15(11-16(17)22(27,28)29)30-19(33)34-32-9-7-20(8-10-32)12-18(31-35-20)13-1-3-14(4-2-13)21(24,25)26/h1-6,11H,7-10,12H2,(H,30,33).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 521.85 g/mol, XLogP of 6.50, 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-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87764803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).