2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide

C19H19F3N2O2S — CID 4544086

IUPAC2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(=O)NC(CSc1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19F3N2O2S/c1-13(25)24-17(18(26)23-11-14-6-3-2-4-7-14)12-27-16-9-5-8-15(10-16)19(20,21)22/h2-10,17H,11-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyLQQJVVFBYPYCMQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.62
Rot. Bonds7

About 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide

2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 4544086) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID4544086
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(=O)NC(CSc1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19F3N2O2S/c1-13(25)24-17(18(26)23-11-14-6-3-2-4-7-14)12-27-16-9-5-8-15(10-16)19(20,21)22/h2-10,17H,11-12H2,1H3,(H,23,26)(H,24,25)
InChIKeyLQQJVVFBYPYCMQ-UHFFFAOYSA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4273202
2-acetamido-N-benzyl-3-(4-fluorophenyl)sulfanylpropanamide
CID 3441415
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
(2R)-2-acetamido-N-benzyl-3-(benzyldisulfanyl)propanamide
CID 102043629
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 4544086) is 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide is CC(=O)NC(CSc1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is LQQJVVFBYPYCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-13(25)24-17(18(26)23-11-14-6-3-2-4-7-14)12-27-16-9-5-8-15(10-16)19(20,21)22/h2-10,17H,11-12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide?
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 396.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 4544086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).