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

C22H18ClF6N3O3 — CID 90787751

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
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/h1-6,11-12,31H,7-10H2,(H,30,33)
InChIKeyHGURVCRDIAYTGQ-UHFFFAOYSA-N
MW521.85 g/mol
LogP6.25
Rot. Bonds3

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 90787751) 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-3-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-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID90787751
Molecular FormulaC22H18ClF6N3O3
Molecular Weight521.85 g/mol
Exact Mass521.09
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
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/h1-6,11-12,31H,7-10H2,(H,30,33)
InChIKeyHGURVCRDIAYTGQ-UHFFFAOYSA-N
XLogP6.25
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 15942083
(3-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 68982297
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 69278069
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 69278705
[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 87642075
[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
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 90707254
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90724015
1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 90740544
N-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90750811
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90810969
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 90872074

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-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-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 90787751) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-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-3-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-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is HGURVCRDIAYTGQ-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/h1-6,11-12,31H,7-10H2,(H,30,33).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 521.85 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 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-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 90787751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).