N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide

C19H16F4N2O2S — CID 163368294

IUPACN-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3ccccc3F)C(=O)N2C)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O2S/c1-25-16(10-7-8-14(28-2)11(9-10)19(21,22)23)15(18(25)27)17(26)24-13-6-4-3-5-12(13)20/h3-9,15-16H,1-2H3,(H,24,26)
InChIKeyMGOAYHGVBAPPDC-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.33
Rot. Bonds4

About N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide

N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide (PubChem CID 163368294) has the molecular formula C19H16F4N2O2S and a molecular weight of 412.41 g/mol. Its IUPAC name is N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide
PubChem CID163368294
Molecular FormulaC19H16F4N2O2S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC NameN-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3ccccc3F)C(=O)N2C)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O2S/c1-25-16(10-7-8-14(28-2)11(9-10)19(21,22)23)15(18(25)27)17(26)24-13-6-4-3-5-12(13)20/h3-9,15-16H,1-2H3,(H,24,26)
InChIKeyMGOAYHGVBAPPDC-UHFFFAOYSA-N
XLogP4.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide (CID 163368294) is N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide is CSc1ccc(C2C(C(=O)Nc3ccccc3F)C(=O)N2C)cc1C(F)(F)F.
What is the InChIKey of N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide?
The InChIKey is MGOAYHGVBAPPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2S/c1-25-16(10-7-8-14(28-2)11(9-10)19(21,22)23)15(18(25)27)17(26)24-13-6-4-3-5-12(13)20/h3-9,15-16H,1-2H3,(H,24,26).
What are the key properties of N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide?
N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-1-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-4-oxoazetidine-3-carboxamide is sourced from PubChem (CID 163368294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).