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

C20H18F5NOS — CID 121163818

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F5NOS/c21-15-5-6-17(22)16(12-15)18-7-8-26(9-10-28-18)19(27)11-13-1-3-14(4-2-13)20(23,24)25/h1-6,12,18H,7-11H2
InChIKeyWEDWPBZUDBTEHO-UHFFFAOYSA-N
MW415.43 g/mol
LogP5.23
Rot. Bonds3

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

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 121163818) has the molecular formula C20H18F5NOS and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID121163818
Molecular FormulaC20H18F5NOS
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C20H18F5NOS/c21-15-5-6-17(22)16(12-15)18-7-8-26(9-10-28-18)19(27)11-13-1-3-14(4-2-13)20(23,24)25/h1-6,12,18H,7-11H2
InChIKeyWEDWPBZUDBTEHO-UHFFFAOYSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100741386
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
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
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 121163818) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WEDWPBZUDBTEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5NOS/c21-15-5-6-17(22)16(12-15)18-7-8-26(9-10-28-18)19(27)11-13-1-3-14(4-2-13)20(23,24)25/h1-6,12,18H,7-11H2.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 415.43 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 121163818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).