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

C23H24F3N3O3 — CID 90938870

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C23H24F3N3O3/c1-2-16-3-9-19(10-4-16)27-21(30)31-29-13-11-22(12-14-29)15-20(28-32-22)17-5-7-18(8-6-17)23(24,25)26/h3-10,15,28H,2,11-14H2,1H3,(H,27,30)
InChIKeyHOJQONVEBXEYCW-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.14
Rot. Bonds4

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate (PubChem CID 90938870) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate
PubChem CID90938870
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C23H24F3N3O3/c1-2-16-3-9-19(10-4-16)27-21(30)31-29-13-11-22(12-14-29)15-20(28-32-22)17-5-7-18(8-6-17)23(24,25)26/h3-10,15,28H,2,11-14H2,1H3,(H,27,30)
InChIKeyHOJQONVEBXEYCW-UHFFFAOYSA-N
XLogP5.14
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]carbamate
CID 162415367
tert-butyl 4-[4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10253096
tert-butyl N-[2-fluoro-4-[1-(1-phenylethylamino)ethyl]phenyl]carbamate
CID 21114298
methyl N-[4-[(3-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]carbamate
CID 23383839
tert-butyl N-[2-fluoro-4-(piperidin-1-ylmethyl)phenyl]carbamate
CID 58483513
1,1-Dimethylethyl N-[2-fluoro-4-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]carbamate
CID 58890804
Tert-butyl({1-[4-(trifluoromethyl)phenyl]piperidin-4-yl}methyl)carbamate
CID 66853254
tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601
Tert-butyl 2-[4-[(3,4-difluorophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 68995181
Tert-butyl 2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68995925
Tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-iodophenyl)carbamate
CID 69278116

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-ethylphenyl)carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate (CID 90938870) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)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-ethylphenyl)carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)ON2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate?
The InChIKey is HOJQONVEBXEYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-2-16-3-9-19(10-4-16)27-21(30)31-29-13-11-22(12-14-29)15-20(28-32-22)17-5-7-18(8-6-17)23(24,25)26/h3-10,15,28H,2,11-14H2,1H3,(H,27,30).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-ethylphenyl)carbamate has a molecular weight of 447.46 g/mol, XLogP of 5.14, 4 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-ethylphenyl)carbamate is sourced from PubChem (CID 90938870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).