[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C21H20F5NO5S — CID 121318422

IUPAC[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2cc(F)ccc2F)C1
InChIInChI=1S/C21H20F5NO5S/c1-11(21(24,25)26)32-16-6-7-17(33(3,29)30)19(31-2)18(16)20(28)27-9-12(10-27)14-8-13(22)4-5-15(14)23/h4-8,11-12H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyMWUGOFHYEHODGF-NSHDSACASA-N
MW493.45 g/mol
LogP3.95
Rot. Bonds6

About [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 121318422) has the molecular formula C21H20F5NO5S and a molecular weight of 493.45 g/mol. Its IUPAC name is [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID121318422
Molecular FormulaC21H20F5NO5S
Molecular Weight493.45 g/mol
Exact Mass493.10
IUPAC Name[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2cc(F)ccc2F)C1
InChIInChI=1S/C21H20F5NO5S/c1-11(21(24,25)26)32-16-6-7-17(33(3,29)30)19(31-2)18(16)20(28)27-9-12(10-27)14-8-13(22)4-5-15(14)23/h4-8,11-12H,9-10H2,1-3H3/t11-/m0/s1
InChIKeyMWUGOFHYEHODGF-NSHDSACASA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 121318422) is [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2cc(F)ccc2F)C1.
What is the InChIKey of [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is MWUGOFHYEHODGF-NSHDSACASA-N. The full InChI is InChI=1S/C21H20F5NO5S/c1-11(21(24,25)26)32-16-6-7-17(33(3,29)30)19(31-2)18(16)20(28)27-9-12(10-27)14-8-13(22)4-5-15(14)23/h4-8,11-12H,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 493.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 121318422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).