8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide

C24H23Cl2F3N4O3 — CID 90834580

IUPAC8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C1=CC2(CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)ON1
InChIInChI=1S/C24H23Cl2F3N4O3/c25-18-6-3-16(11-19(18)26)14-31-22(35)33-9-7-23(8-10-33)12-20(32-36-23)21(34)30-13-15-1-4-17(5-2-15)24(27,28)29/h1-6,11-12,32H,7-10,13-14H2,(H,30,34)(H,31,35)
InChIKeyACXUMQMSXWUFIO-UHFFFAOYSA-N
MW543.37 g/mol
LogP4.79
Rot. Bonds5

About 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide

8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (PubChem CID 90834580) has the molecular formula C24H23Cl2F3N4O3 and a molecular weight of 543.37 g/mol. Its IUPAC name is 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
PubChem CID90834580
Molecular FormulaC24H23Cl2F3N4O3
Molecular Weight543.37 g/mol
Exact Mass542.11
IUPAC Name8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C1=CC2(CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)ON1
InChIInChI=1S/C24H23Cl2F3N4O3/c25-18-6-3-16(11-19(18)26)14-31-22(35)33-9-7-23(8-10-33)12-20(32-36-23)21(34)30-13-15-1-4-17(5-2-15)24(27,28)29/h1-6,11-12,32H,7-10,13-14H2,(H,30,34)(H,31,35)
InChIKeyACXUMQMSXWUFIO-UHFFFAOYSA-N
XLogP4.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.37
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(4-chlorophenyl)methyl]-8-N-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 91562666
N-[1-(3,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]-4-methyltetrahydro-1(2H)-pyrazinecarboxamide
CID 1478529
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90735819
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
3-N-[(4-chlorophenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 90916141
N-[(4-chlorophenyl)methyl]-8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90935306
3-N-[(4-chlorophenyl)methyl]-8-N-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 91103998
3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 91449033

Frequently Asked Questions

What is the IUPAC name of 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The IUPAC name of 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (CID 90834580) is 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The canonical SMILES for 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)C1=CC2(CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)ON1.
What is the InChIKey of 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The InChIKey is ACXUMQMSXWUFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O3/c25-18-6-3-16(11-19(18)26)14-31-22(35)33-9-7-23(8-10-33)12-20(32-36-23)21(34)30-13-15-1-4-17(5-2-15)24(27,28)29/h1-6,11-12,32H,7-10,13-14H2,(H,30,34)(H,31,35).
What are the key properties of 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide has a molecular weight of 543.37 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is sourced from PubChem (CID 90834580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).