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

C25H27ClF3N3O3 — CID 90707254

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C25H27ClF3N3O3/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(35-31-21)10-12-32(13-11-24)34-22(33)30-18-8-9-20(26)19(14-18)25(27,28)29/h4-9,14-15,31H,10-13H2,1-3H3,(H,30,33)
InChIKeyGVMPACNVOWGGMJ-UHFFFAOYSA-N
MW509.96 g/mol
LogP6.53
Rot. Bonds3

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

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 90707254) has the molecular formula C25H27ClF3N3O3 and a molecular weight of 509.96 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-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-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID90707254
Molecular FormulaC25H27ClF3N3O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C25H27ClF3N3O3/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(35-31-21)10-12-32(13-11-24)34-22(33)30-18-8-9-20(26)19(14-18)25(27,28)29/h4-9,14-15,31H,10-13H2,1-3H3,(H,30,33)
InChIKeyGVMPACNVOWGGMJ-UHFFFAOYSA-N
XLogP6.53
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 69278734
[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-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 90787751
3-(4-tert-butylphenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90797788
[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-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

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-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-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 90707254) is [3-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ON2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is GVMPACNVOWGGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O3/c1-23(2,3)17-6-4-16(5-7-17)21-15-24(35-31-21)10-12-32(13-11-24)34-22(33)30-18-8-9-20(26)19(14-18)25(27,28)29/h4-9,14-15,31H,10-13H2,1-3H3,(H,30,33).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 509.96 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 90707254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).