N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide

C22H24F3N3O2S — CID 55627241

IUPACN-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
SMILESCSc1ccccc1NC(=O)C(C)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N3O2S/c1-15(20(29)26-18-9-5-6-10-19(18)31-2)27-11-13-28(14-12-27)21(30)16-7-3-4-8-17(16)22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H,26,29)
InChIKeyQVVMOLDHTXWLLG-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.21
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide

N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide (PubChem CID 55627241) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
PubChem CID55627241
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC NameN-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
SMILESCSc1ccccc1NC(=O)C(C)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N3O2S/c1-15(20(29)26-18-9-5-6-10-19(18)31-2)27-11-13-28(14-12-27)21(30)16-7-3-4-8-17(16)22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H,26,29)
InChIKeyQVVMOLDHTXWLLG-UHFFFAOYSA-N
XLogP4.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide (CID 55627241) is N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide is CSc1ccccc1NC(=O)C(C)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide?
The InChIKey is QVVMOLDHTXWLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-15(20(29)26-18-9-5-6-10-19(18)31-2)27-11-13-28(14-12-27)21(30)16-7-3-4-8-17(16)22(23,24)25/h3-10,15H,11-14H2,1-2H3,(H,26,29).
What are the key properties of N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide?
N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide has a molecular weight of 451.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 55627241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).