4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide

C28H35FN4O4S — CID 170102721

About 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide

4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide (PubChem CID 170102721) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
• PubChem CID: 170102721
• Molecular Formula: C28H35FN4O4S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.24
• IUPAC Name: 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
• SMILES: C=C(CCF)C(=O)N(CCCCCc1noc(C(C)C)n1)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1
• InChI: InChI=1S/C28H35FN4O4S/c1-20(2)27-30-26(31-37-27)11-6-5-7-18-33(28(34)21(3)16-17-29)25-10-8-9-23(19-25)22-12-14-24(15-13-22)32-38(4,35)36/h8-10,12-15,19-20,32H,3,5-7,11,16-18H2,1-2,4H3
• InChIKey: LCCRMVYKQUYKSZ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide?

The IUPAC name of 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide (CID 170102721) is 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide.

What is the SMILES notation for 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide?

The canonical SMILES for 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide is C=C(CCF)C(=O)N(CCCCCc1noc(C(C)C)n1)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1.

What is the InChIKey of 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide?

The InChIKey is LCCRMVYKQUYKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-20(2)27-30-26(31-37-27)11-6-5-7-18-33(28(34)21(3)16-17-29)25-10-8-9-23(19-25)22-12-14-24(15-13-22)32-38(4,35)36/h8-10,12-15,19-20,32H,3,5-7,11,16-18H2,1-2,4H3.

What are the key properties of 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide?

4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide has a molecular weight of 542.68 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide is sourced from PubChem (CID 170102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).