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

C19H16F5NOS — CID 100741192

IUPAC[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCS[C@H](c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H16F5NOS/c20-12-5-6-16(21)14(11-12)17-7-8-25(9-10-27-17)18(26)13-3-1-2-4-15(13)19(22,23)24/h1-6,11,17H,7-10H2/t17-/m0/s1
InChIKeyOXYDOWAOCJSVDV-KRWDZBQOSA-N
MW401.40 g/mol
LogP5.30
Rot. Bonds2

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

[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 100741192) has the molecular formula C19H16F5NOS and a molecular weight of 401.40 g/mol. Its IUPAC name is [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID100741192
Molecular FormulaC19H16F5NOS
Molecular Weight401.40 g/mol
Exact Mass401.09
IUPAC Name[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCS[C@H](c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H16F5NOS/c20-12-5-6-16(21)14(11-12)17-7-8-25(9-10-27-17)18(26)13-3-1-2-4-15(13)19(22,23)24/h1-6,11,17H,7-10H2/t17-/m0/s1
InChIKeyOXYDOWAOCJSVDV-KRWDZBQOSA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2-ethoxyphenyl)methanone
CID 90631640
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
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
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559
1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100741386

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 100741192) is [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCS[C@H](c2cc(F)ccc2F)CC1.
What is the InChIKey of [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is OXYDOWAOCJSVDV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16F5NOS/c20-12-5-6-16(21)14(11-12)17-7-8-25(9-10-27-17)18(26)13-3-1-2-4-15(13)19(22,23)24/h1-6,11,17H,7-10H2/t17-/m0/s1.
What are the key properties of [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 401.40 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 100741192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).