1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C20H20F3NO2S — CID 99878400

IUPAC1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)16-7-4-8-17(13-16)26-14-19(25)24-10-9-18(27-12-11-24)15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2/t18-/m0/s1
InChIKeyIRWHXLJSOGOTAS-SFHVURJKSA-N
MW395.45 g/mol
LogP4.79
Rot. Bonds4

About 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 99878400) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID99878400
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)16-7-4-8-17(13-16)26-14-19(25)24-10-9-18(27-12-11-24)15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2/t18-/m0/s1
InChIKeyIRWHXLJSOGOTAS-SFHVURJKSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100741386
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
2-(2,4-dichlorophenoxy)-1-[(7R)-7-phenyl-1,4-thiazepan-4-yl]ethanone
CID 99903808
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119636082
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100758159
1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121017876
1-(4-pyrimidin-4-yloxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 121162129
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
1-[7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90632173
1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 97077570
1-phenyl-4-[(7S)-7-phenyl-1,4-thiazepan-4-yl]butane-1,4-dione
CID 124670829

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 99878400) is 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is IRWHXLJSOGOTAS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c21-20(22,23)16-7-4-8-17(13-16)26-14-19(25)24-10-9-18(27-12-11-24)15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2/t18-/m0/s1.
What are the key properties of 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 395.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 99878400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).