2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

C20H20F4N2O2S — CID 134047380

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F4N2O2S/c1-13(29-12-18(27)25-16-9-7-15(21)8-10-16)19(28)26(2)11-14-5-3-4-6-17(14)20(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,27)
InChIKeyMVDRQFGRTZXNLR-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.56
Rot. Bonds7

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 134047380) has the molecular formula C20H20F4N2O2S and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID134047380
Molecular FormulaC20H20F4N2O2S
Molecular Weight428.45 g/mol
Exact Mass428.12
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F4N2O2S/c1-13(29-12-18(27)25-16-9-7-15(21)8-10-16)19(28)26(2)11-14-5-3-4-6-17(14)20(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,27)
InChIKeyMVDRQFGRTZXNLR-UHFFFAOYSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 51158171
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 51266512
N-benzyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-propan-2-ylpropanamide
CID 55501499
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide
CID 78861206
(2R)-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7729755
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119443855
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2S)-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 1179845
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 134047380) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)N(C)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is MVDRQFGRTZXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O2S/c1-13(29-12-18(27)25-16-9-7-15(21)8-10-16)19(28)26(2)11-14-5-3-4-6-17(14)20(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 428.45 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 134047380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).