N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide

C28H26BrClF3N3O2S — CID 139656199

IUPACN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide
SMILESCOCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C28H26BrClF3N3O2S/c1-27(20-6-4-3-5-7-20)18-35(34-26(27)19-8-13-23(24(30)16-19)28(31,32)33)17-25(37)36(39-15-14-38-2)22-11-9-21(29)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyHDNLUNKKBZZKCY-UHFFFAOYSA-N
MW640.95 g/mol
LogP7.43
Rot. Bonds9

About N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide (PubChem CID 139656199) has the molecular formula C28H26BrClF3N3O2S and a molecular weight of 640.95 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide
PubChem CID139656199
Molecular FormulaC28H26BrClF3N3O2S
Molecular Weight640.95 g/mol
Exact Mass639.06
IUPAC NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide
SMILESCOCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C28H26BrClF3N3O2S/c1-27(20-6-4-3-5-7-20)18-35(34-26(27)19-8-13-23(24(30)16-19)28(31,32)33)17-25(37)36(39-15-14-38-2)22-11-9-21(29)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyHDNLUNKKBZZKCY-UHFFFAOYSA-N
XLogP7.43
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide (CID 139656199) is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide is COCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?
The InChIKey is HDNLUNKKBZZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClF3N3O2S/c1-27(20-6-4-3-5-7-20)18-35(34-26(27)19-8-13-23(24(30)16-19)28(31,32)33)17-25(37)36(39-15-14-38-2)22-11-9-21(29)10-12-22/h3-13,16H,14-15,17-18H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide?
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide has a molecular weight of 640.95 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)acetamide is sourced from PubChem (CID 139656199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).