N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C26H30F3N3O3 — CID 3715315

IUPACN-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CCN(C(=O)Cc4ccccc4OC(F)(F)F)C3)CC2)c(C)c1
InChIInChI=1S/C26H30F3N3O3/c1-18-7-8-21(19(2)15-18)30-24(34)31-12-9-25(10-13-31)11-14-32(17-25)23(33)16-20-5-3-4-6-22(20)35-26(27,28)29/h3-8,15H,9-14,16-17H2,1-2H3,(H,30,34)
InChIKeyZJLDRRCDYGJPBZ-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.29
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3715315) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3715315
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC NameN-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CCN(C(=O)Cc4ccccc4OC(F)(F)F)C3)CC2)c(C)c1
InChIInChI=1S/C26H30F3N3O3/c1-18-7-8-21(19(2)15-18)30-24(34)31-12-9-25(10-13-31)11-14-32(17-25)23(33)16-20-5-3-4-6-22(20)35-26(27,28)29/h3-8,15H,9-14,16-17H2,1-2H3,(H,30,34)
InChIKeyZJLDRRCDYGJPBZ-UHFFFAOYSA-N
XLogP5.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3715315) is N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CCN(C(=O)Cc4ccccc4OC(F)(F)F)C3)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ZJLDRRCDYGJPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-18-7-8-21(19(2)15-18)30-24(34)31-12-9-25(10-13-31)11-14-32(17-25)23(33)16-20-5-3-4-6-22(20)35-26(27,28)29/h3-8,15H,9-14,16-17H2,1-2H3,(H,30,34).
What are the key properties of N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[2-[2-(trifluoromethoxy)phenyl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3715315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).