3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide

C19H20F3N3OS — CID 123536467

IUPAC3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCSc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(N2CCNCC2)c1
InChIInChI=1S/C19H20F3N3OS/c1-27-17-10-13(9-16(12-17)25-7-5-23-6-8-25)18(26)24-15-4-2-3-14(11-15)19(20,21)22/h2-4,9-12,23H,5-8H2,1H3,(H,24,26)
InChIKeyAMGWVFGICHQVBM-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.09
Rot. Bonds4

About 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide

3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123536467) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID123536467
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC Name3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCSc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(N2CCNCC2)c1
InChIInChI=1S/C19H20F3N3OS/c1-27-17-10-13(9-16(12-17)25-7-5-23-6-8-25)18(26)24-15-4-2-3-14(11-15)19(20,21)22/h2-4,9-12,23H,5-8H2,1H3,(H,24,26)
InChIKeyAMGWVFGICHQVBM-UHFFFAOYSA-N
XLogP4.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44547575
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
4-(2-oxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 110860885
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
N-(2-piperazin-1-ylethyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501365

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 123536467) is 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide is CSc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(N2CCNCC2)c1.
What is the InChIKey of 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AMGWVFGICHQVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-27-17-10-13(9-16(12-17)25-7-5-23-6-8-25)18(26)24-15-4-2-3-14(11-15)19(20,21)22/h2-4,9-12,23H,5-8H2,1H3,(H,24,26).
What are the key properties of 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 395.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123536467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).