[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone

C22H26F3N3O2S — CID 123837483

IUPAC[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(CNCCSC)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H26F3N3O2S/c1-3-14-4-7-18(17(24)10-14)27-20-15(5-6-16(23)19(20)25)21(29)28-12-22(30,13-28)11-26-8-9-31-2/h4-7,10,26-27,30H,3,8-9,11-13H2,1-2H3
InChIKeyWBNIBRBJTVLSOZ-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.55
Rot. Bonds9

About [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone

[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone (PubChem CID 123837483) has the molecular formula C22H26F3N3O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone
PubChem CID123837483
Molecular FormulaC22H26F3N3O2S
Molecular Weight453.53 g/mol
Exact Mass453.17
IUPAC Name[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone
SMILESCCc1ccc(Nc2c(C(=O)N3CC(O)(CNCCSC)C3)ccc(F)c2F)c(F)c1
InChIInChI=1S/C22H26F3N3O2S/c1-3-14-4-7-18(17(24)10-14)27-20-15(5-6-16(23)19(20)25)21(29)28-12-22(30,13-28)11-26-8-9-31-2/h4-7,10,26-27,30H,3,8-9,11-13H2,1-2H3
InChIKeyWBNIBRBJTVLSOZ-UHFFFAOYSA-N
XLogP3.55
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone?
The IUPAC name of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone (CID 123837483) is [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone?
The canonical SMILES for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone is CCc1ccc(Nc2c(C(=O)N3CC(O)(CNCCSC)C3)ccc(F)c2F)c(F)c1.
What is the InChIKey of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone?
The InChIKey is WBNIBRBJTVLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2S/c1-3-14-4-7-18(17(24)10-14)27-20-15(5-6-16(23)19(20)25)21(29)28-12-22(30,13-28)11-26-8-9-31-2/h4-7,10,26-27,30H,3,8-9,11-13H2,1-2H3.
What are the key properties of [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone?
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 453.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-[3-hydroxy-3-[(2-methylsulfanylethylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 123837483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).