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

C23H24F3N3O3 — CID 91128847

IUPAC[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CNC(=O)OC2=C(c3ccc(C(F)(F)F)cc3)NOC23CCNCC3)cc1
InChIInChI=1S/C23H24F3N3O3/c1-15-2-4-16(5-3-15)14-28-21(30)31-20-19(29-32-22(20)10-12-27-13-11-22)17-6-8-18(9-7-17)23(24,25)26/h2-9,27,29H,10-14H2,1H3,(H,28,30)
InChIKeyITFKGGQVICMHRM-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.27
Rot. Bonds4

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

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate (PubChem CID 91128847) 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-4-yl] N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate
PubChem CID91128847
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-4-yl] N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CNC(=O)OC2=C(c3ccc(C(F)(F)F)cc3)NOC23CCNCC3)cc1
InChIInChI=1S/C23H24F3N3O3/c1-15-2-4-16(5-3-15)14-28-21(30)31-20-19(29-32-22(20)10-12-27-13-11-22)17-6-8-18(9-7-17)23(24,25)26/h2-9,27,29H,10-14H2,1H3,(H,28,30)
InChIKeyITFKGGQVICMHRM-UHFFFAOYSA-N
XLogP4.27
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90836111
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90917075
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-benzylcarbamate
CID 91037811
N-[(4-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91047608
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 91176235
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-(2-phenylethyl)carbamate
CID 90854688
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 91050398
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 91534972
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-benzylcarbamate
CID 91548740

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate (CID 91128847) is [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate is Cc1ccc(CNC(=O)OC2=C(c3ccc(C(F)(F)F)cc3)NOC23CCNCC3)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate?
The InChIKey is ITFKGGQVICMHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-15-2-4-16(5-3-15)14-28-21(30)31-20-19(29-32-22(20)10-12-27-13-11-22)17-6-8-18(9-7-17)23(24,25)26/h2-9,27,29H,10-14H2,1H3,(H,28,30).
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate?
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-4-yl] N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 447.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 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-4-yl] N-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 91128847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).