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

C28H27ClF3N3O2S — CID 139656184

IUPAC2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27ClF3N3O2S/c1-27(21-6-4-3-5-7-21)19-34(33-26(27)20-8-12-23(29)13-9-20)18-25(36)35(38-17-16-37-2)24-14-10-22(11-15-24)28(30,31)32/h3-15H,16-19H2,1-2H3
InChIKeyODHHHKATCBTYHM-UHFFFAOYSA-N
MW562.06 g/mol
LogP6.66
Rot. Bonds9

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

2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 139656184) has the molecular formula C28H27ClF3N3O2S and a molecular weight of 562.06 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID139656184
Molecular FormulaC28H27ClF3N3O2S
Molecular Weight562.06 g/mol
Exact Mass561.15
IUPAC Name2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27ClF3N3O2S/c1-27(21-6-4-3-5-7-21)19-34(33-26(27)20-8-12-23(29)13-9-20)18-25(36)35(38-17-16-37-2)24-14-10-22(11-15-24)28(30,31)32/h3-15H,16-19H2,1-2H3
InChIKeyODHHHKATCBTYHM-UHFFFAOYSA-N
XLogP6.66
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.06
LogP ≤ 56.66
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 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 139656184) is 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide is COCCSN(C(=O)CN1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ODHHHKATCBTYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O2S/c1-27(21-6-4-3-5-7-21)19-34(33-26(27)20-8-12-23(29)13-9-20)18-25(36)35(38-17-16-37-2)24-14-10-22(11-15-24)28(30,31)32/h3-15H,16-19H2,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 562.06 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139656184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).