N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide

C17H12Cl4F4N4O3S — CID 54109430

IUPACN-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1c(SC(F)(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl4F4N4O3S/c1-31-2-3-32-7-12(30)27-15-14(33-17(20,21)25)11(6-26)28-29(15)13-9(18)4-8(5-10(13)19)16(22,23)24/h4-5H,2-3,7H2,1H3,(H,27,30)
InChIKeyNGALOQIVHJHYRL-UHFFFAOYSA-N
MW570.18 g/mol
LogP5.82
Rot. Bonds9

About N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide

N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide (PubChem CID 54109430) has the molecular formula C17H12Cl4F4N4O3S and a molecular weight of 570.18 g/mol. Its IUPAC name is N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide.

Molecular Properties

Compound NameN-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
PubChem CID54109430
Molecular FormulaC17H12Cl4F4N4O3S
Molecular Weight570.18 g/mol
Exact Mass567.93
IUPAC NameN-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide
SMILESCOCCOCC(=O)Nc1c(SC(F)(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H12Cl4F4N4O3S/c1-31-2-3-32-7-12(30)27-15-14(33-17(20,21)25)11(6-26)28-29(15)13-9(18)4-8(5-10(13)19)16(22,23)24/h4-5H,2-3,7H2,1H3,(H,27,30)
InChIKeyNGALOQIVHJHYRL-UHFFFAOYSA-N
XLogP5.82
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.18
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?
The IUPAC name of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide (CID 54109430) is N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide.
What is the SMILES notation for N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?
The canonical SMILES for N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)Nc1c(SC(F)(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?
The InChIKey is NGALOQIVHJHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4F4N4O3S/c1-31-2-3-32-7-12(30)27-15-14(33-17(20,21)25)11(6-26)28-29(15)13-9(18)4-8(5-10(13)19)16(22,23)24/h4-5H,2-3,7H2,1H3,(H,27,30).
What are the key properties of N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide?
N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide has a molecular weight of 570.18 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 54109430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).