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

C25H27F3N4O2S — CID 71843711

IUPAC2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C25H27F3N4O2S/c1-3-16-35-22-21(17-8-10-18(34-2)11-9-17)30-24(31-22)12-14-32(15-13-24)23(33)29-20-7-5-4-6-19(20)25(26,27)28/h4-11H,3,12-16H2,1-2H3,(H,29,33)
InChIKeyJJHLXVUNIBSDAG-UHFFFAOYSA-N
MW504.58 g/mol
LogP6.08
Rot. Bonds5

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

2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843711) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
PubChem CID71843711
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
SMILESCCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(OC)cc1
InChIInChI=1S/C25H27F3N4O2S/c1-3-16-35-22-21(17-8-10-18(34-2)11-9-17)30-24(31-22)12-14-32(15-13-24)23(33)29-20-7-5-4-6-19(20)25(26,27)28/h4-11H,3,12-16H2,1-2H3,(H,29,33)
InChIKeyJJHLXVUNIBSDAG-UHFFFAOYSA-N
XLogP6.08
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843711) is 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCCSC1=NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
The InChIKey is JJHLXVUNIBSDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-3-16-35-22-21(17-8-10-18(34-2)11-9-17)30-24(31-22)12-14-32(15-13-24)23(33)29-20-7-5-4-6-19(20)25(26,27)28/h4-11H,3,12-16H2,1-2H3,(H,29,33).
What are the key properties of 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?
2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-propylsulfanyl-N-[2-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).