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

C25H27ClF3N3O3 — CID 69278734

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)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)30-20-14-18(25(27,28)29)8-9-19(20)26/h4-9,14H,10-13,15H2,1-3H3,(H,30,33)
InChIKeyUBZPEHDCKTXGFC-UHFFFAOYSA-N
MW509.96 g/mol
LogP6.78
Rot. Bonds3

About [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

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

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID69278734
Molecular FormulaC25H27ClF3N3O3
Molecular Weight509.96 g/mol
Exact Mass509.17
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)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)30-20-14-18(25(27,28)29)8-9-19(20)26/h4-9,14H,10-13,15H2,1-3H3,(H,30,33)
InChIKeyUBZPEHDCKTXGFC-UHFFFAOYSA-N
XLogP6.78
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.96
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [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) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is CC(C)(C)c1ccc(C2=NOC3(CCN(OC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)C2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UBZPEHDCKTXGFC-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)30-20-14-18(25(27,28)29)8-9-19(20)26/h4-9,14H,10-13,15H2,1-3H3,(H,30,33).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 509.96 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 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-2-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69278734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).