2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C25H27F3N4OS — CID 71843715

IUPAC2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)c(C)c1
InChIInChI=1S/C25H27F3N4OS/c1-4-34-22-21(18-10-9-16(2)17(3)15-18)30-24(31-22)11-13-32(14-12-24)23(33)29-20-8-6-5-7-19(20)25(26,27)28/h5-10,15H,4,11-14H2,1-3H3,(H,29,33)
InChIKeyMXBCIWRDTWOYOI-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.30
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843715) has the molecular formula C25H27F3N4OS and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843715
Molecular FormulaC25H27F3N4OS
Molecular Weight488.58 g/mol
Exact Mass488.19
IUPAC Name2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)c(C)c1
InChIInChI=1S/C25H27F3N4OS/c1-4-34-22-21(18-10-9-16(2)17(3)15-18)30-24(31-22)11-13-32(14-12-24)23(33)29-20-8-6-5-7-19(20)25(26,27)28/h5-10,15H,4,11-14H2,1-3H3,(H,29,33)
InChIKeyMXBCIWRDTWOYOI-UHFFFAOYSA-N
XLogP6.30
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfanyl-2-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843716
2-phenyl-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843712
2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843662
2-(4-methoxyphenyl)-3-methylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 46281946
N-benzyl-3-ethylsulfanyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 53209604
N-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843738
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-3-methylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843792
N-(3,4-dimethylphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 91886863
N-(2-methoxyphenyl)-2-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843701
3-ethylsulfanyl-N-(3-methoxyphenyl)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843770
4-methyl-4-N-[(4-methylphenyl)methyl]-1-N-[2-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxamide
CID 53070861
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 970571

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843715) is 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is MXBCIWRDTWOYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4OS/c1-4-34-22-21(18-10-9-16(2)17(3)15-18)30-24(31-22)11-13-32(14-12-24)23(33)29-20-8-6-5-7-19(20)25(26,27)28/h5-10,15H,4,11-14H2,1-3H3,(H,29,33).
What are the key properties of 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-ethylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).