1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

C20H18F5NO2S — CID 100741386

IUPAC1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F5NO2S/c21-14-4-5-17(22)16(11-14)18-6-7-26(8-9-29-18)19(27)12-28-15-3-1-2-13(10-15)20(23,24)25/h1-5,10-11,18H,6-9,12H2/t18-/m0/s1
InChIKeyBNRBPOALJPTZCR-SFHVURJKSA-N
MW431.43 g/mol
LogP5.07
Rot. Bonds4

About 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone

1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 100741386) has the molecular formula C20H18F5NO2S and a molecular weight of 431.43 g/mol. Its IUPAC name is 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
PubChem CID100741386
Molecular FormulaC20H18F5NO2S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F5NO2S/c21-14-4-5-17(22)16(11-14)18-6-7-26(8-9-29-18)19(27)12-28-15-3-1-2-13(10-15)20(23,24)25/h1-5,10-11,18H,6-9,12H2/t18-/m0/s1
InChIKeyBNRBPOALJPTZCR-SFHVURJKSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 99878400
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 90630129
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121163637

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone (CID 100741386) is 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is O=C(COc1cccc(C(F)(F)F)c1)N1CCS[C@H](c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is BNRBPOALJPTZCR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F5NO2S/c21-14-4-5-17(22)16(11-14)18-6-7-26(8-9-29-18)19(27)12-28-15-3-1-2-13(10-15)20(23,24)25/h1-5,10-11,18H,6-9,12H2/t18-/m0/s1.
What are the key properties of 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone?
1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 431.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 100741386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).