N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide

C17H10BrF12N3O2S — CID 86644430

IUPACN-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)c(Br)c2NC(=O)C(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C17H10BrF12N3O2S/c1-6-2-7(19)8(3-9(6)36-5-15(22,23)24)33-11(31-13(34)16(25,26)27)10(18)12(32-33)35-4-14(20,21)17(28,29)30/h2-3H,4-5H2,1H3,(H,31,34)
InChIKeyPAQGNXCKYIATLI-UHFFFAOYSA-N
MW628.23 g/mol
LogP6.81
Rot. Bonds7

About N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide

N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 86644430) has the molecular formula C17H10BrF12N3O2S and a molecular weight of 628.23 g/mol. Its IUPAC name is N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide
PubChem CID86644430
Molecular FormulaC17H10BrF12N3O2S
Molecular Weight628.23 g/mol
Exact Mass626.95
IUPAC NameN-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)c(Br)c2NC(=O)C(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C17H10BrF12N3O2S/c1-6-2-7(19)8(3-9(6)36-5-15(22,23)24)33-11(31-13(34)16(25,26)27)10(18)12(32-33)35-4-14(20,21)17(28,29)30/h2-3H,4-5H2,1H3,(H,31,34)
InChIKeyPAQGNXCKYIATLI-UHFFFAOYSA-N
XLogP6.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.23
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide (CID 86644430) is N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)c(Br)c2NC(=O)C(F)(F)F)cc1SCC(F)(F)F.
What is the InChIKey of N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is PAQGNXCKYIATLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF12N3O2S/c1-6-2-7(19)8(3-9(6)36-5-15(22,23)24)33-11(31-13(34)16(25,26)27)10(18)12(32-33)35-4-14(20,21)17(28,29)30/h2-3H,4-5H2,1H3,(H,31,34).
What are the key properties of N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide?
N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 628.23 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazol-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86644430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).