1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one

C25H25FN2O4S — CID 22313515

IUPAC1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one
SMILESCOc1ccc(NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIInChI=1S/C25H25FN2O4S/c1-32-19-12-10-18(11-13-19)27-22-7-5-15-28(25(22)29)23-14-9-17(16-21(23)26)20-6-3-4-8-24(20)33(2,30)31/h3-4,6,8-14,16,22,27H,5,7,15H2,1-2H3
InChIKeyZGNVPPYWGYCSAK-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.51
Rot. Bonds6

About 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one

1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one (PubChem CID 22313515) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one
PubChem CID22313515
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one
SMILESCOc1ccc(NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIInChI=1S/C25H25FN2O4S/c1-32-19-12-10-18(11-13-19)27-22-7-5-15-28(25(22)29)23-14-9-17(16-21(23)26)20-6-3-4-8-24(20)33(2,30)31/h3-4,6,8-14,16,22,27H,5,7,15H2,1-2H3
InChIKeyZGNVPPYWGYCSAK-UHFFFAOYSA-N
XLogP4.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one?
The IUPAC name of 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one (CID 22313515) is 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one.
What is the SMILES notation for 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one?
The canonical SMILES for 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one is COc1ccc(NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1.
What is the InChIKey of 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one?
The InChIKey is ZGNVPPYWGYCSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-32-19-12-10-18(11-13-19)27-22-7-5-15-28(25(22)29)23-14-9-17(16-21(23)26)20-6-3-4-8-24(20)33(2,30)31/h3-4,6,8-14,16,22,27H,5,7,15H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one?
1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one has a molecular weight of 468.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(4-methoxyanilino)piperidin-2-one is sourced from PubChem (CID 22313515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).