N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

C22H21F3N4OS — CID 50744689

IUPACN-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C22H21F3N4OS/c1-29-10-8-22(9-11-29)27-20(14-2-4-15(23)5-3-14)21(28-22)31-13-19(30)26-16-6-7-17(24)18(25)12-16/h2-7,12H,8-11,13H2,1H3,(H,26,30)
InChIKeyWYZJEHGDYBFXBK-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.10
Rot. Bonds4

About N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (PubChem CID 50744689) has the molecular formula C22H21F3N4OS and a molecular weight of 446.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
PubChem CID50744689
Molecular FormulaC22H21F3N4OS
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC NameN-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
SMILESCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C22H21F3N4OS/c1-29-10-8-22(9-11-29)27-20(14-2-4-15(23)5-3-14)21(28-22)31-13-19(30)26-16-6-7-17(24)18(25)12-16/h2-7,12H,8-11,13H2,1H3,(H,26,30)
InChIKeyWYZJEHGDYBFXBK-UHFFFAOYSA-N
XLogP4.10
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744657
N-(2,5-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744667
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50744501
2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50744695
2-[[2-(4-bromophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 50765824
2-[[2-(4-chlorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 50744668
2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744635
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428620
2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 22428621
N-(2-fluorophenyl)-2-[(8-methyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl)sulfanyl]acetamide
CID 50744637
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-chlorophenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428644
N-(3-chloro-4-fluorophenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.4]nona-1,3-dien-3-yl]sulfanyl]acetamide
CID 22428895

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (CID 50744689) is N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
The InChIKey is WYZJEHGDYBFXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4OS/c1-29-10-8-22(9-11-29)27-20(14-2-4-15(23)5-3-14)21(28-22)31-13-19(30)26-16-6-7-17(24)18(25)12-16/h2-7,12H,8-11,13H2,1H3,(H,26,30).
What are the key properties of N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide has a molecular weight of 446.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50744689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).