N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C21H22F3NO2S — CID 86961784

IUPACN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C21H22F3NO2S/c22-21(23,24)17-5-1-3-15(11-17)13-20(26)25-18-6-2-4-16(12-18)14-28-19-7-9-27-10-8-19/h1-6,11-12,19H,7-10,13-14H2,(H,25,26)
InChIKeyQPQITFUMGRZRFR-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.30
Rot. Bonds6

About N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 86961784) has the molecular formula C21H22F3NO2S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID86961784
Molecular FormulaC21H22F3NO2S
Molecular Weight409.47 g/mol
Exact Mass409.13
IUPAC NameN-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C21H22F3NO2S/c22-21(23,24)17-5-1-3-15(11-17)13-20(26)25-18-6-2-4-16(12-18)14-28-19-7-9-27-10-8-19/h1-6,11-12,19H,7-10,13-14H2,(H,25,26)
InChIKeyQPQITFUMGRZRFR-UHFFFAOYSA-N
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961821
1-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86962680
4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
CID 86962233
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961814
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
2-[3-[[2-(oxan-4-yl)acetyl]amino]phenyl]acetic acid
CID 119351700
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86961679

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 86961784) is N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QPQITFUMGRZRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2S/c22-21(23,24)17-5-1-3-15(11-17)13-20(26)25-18-6-2-4-16(12-18)14-28-19-7-9-27-10-8-19/h1-6,11-12,19H,7-10,13-14H2,(H,25,26).
What are the key properties of N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 409.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 86961784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).