N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide

C22H20ClF4N3OS — CID 171837215

IUPACN-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide
SMILESCCN(C(=O)Cc1c(C)cc(C(F)(F)F)cc1-n1cc[nH]c1=S)c1ccc(C)c(Cl)c1F
InChIInChI=1S/C22H20ClF4N3OS/c1-4-29(16-6-5-12(2)19(23)20(16)24)18(31)11-15-13(3)9-14(22(25,26)27)10-17(15)30-8-7-28-21(30)32/h5-10H,4,11H2,1-3H3,(H,28,32)
InChIKeyIASIDWAJJCADBZ-UHFFFAOYSA-N
MW485.93 g/mol
LogP6.56
Rot. Bonds5

About N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide

N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 171837215) has the molecular formula C22H20ClF4N3OS and a molecular weight of 485.93 g/mol. Its IUPAC name is N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide
PubChem CID171837215
Molecular FormulaC22H20ClF4N3OS
Molecular Weight485.93 g/mol
Exact Mass485.10
IUPAC NameN-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide
SMILESCCN(C(=O)Cc1c(C)cc(C(F)(F)F)cc1-n1cc[nH]c1=S)c1ccc(C)c(Cl)c1F
InChIInChI=1S/C22H20ClF4N3OS/c1-4-29(16-6-5-12(2)19(23)20(16)24)18(31)11-15-13(3)9-14(22(25,26)27)10-17(15)30-8-7-28-21(30)32/h5-10H,4,11H2,1-3H3,(H,28,32)
InChIKeyIASIDWAJJCADBZ-UHFFFAOYSA-N
XLogP6.56
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide (CID 171837215) is N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide is CCN(C(=O)Cc1c(C)cc(C(F)(F)F)cc1-n1cc[nH]c1=S)c1ccc(C)c(Cl)c1F.
What is the InChIKey of N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IASIDWAJJCADBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3OS/c1-4-29(16-6-5-12(2)19(23)20(16)24)18(31)11-15-13(3)9-14(22(25,26)27)10-17(15)30-8-7-28-21(30)32/h5-10H,4,11H2,1-3H3,(H,28,32).
What are the key properties of N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide?
N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 485.93 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluoro-4-methylphenyl)-N-ethyl-2-[2-methyl-6-(2-sulfanylidene-1H-imidazol-3-yl)-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 171837215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).