2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide

C27H23F6N3O — CID 59251063

About 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide

2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide (PubChem CID 59251063) has the molecular formula C27H23F6N3O and a molecular weight of 519.49 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide.

Molecular Properties

• Compound Name: 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
• PubChem CID: 59251063
• Molecular Formula: C27H23F6N3O
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
• SMILES: CC(C)(CNC(=O)C(F)(F)C(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H23F6N3O/c1-25(2,16-34-24(37)26(29,30)27(31,32)33)23(17-6-4-3-5-7-17)18-8-13-22-19(14-18)15-35-36(22)21-11-9-20(28)10-12-21/h3-15,23H,16H2,1-2H3,(H,34,37)/t23-/m0/s1
• InChIKey: SWXPLMUJNMGPRE-QHCPKHFHSA-N
• XLogP: 6.64
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide?

The IUPAC name of 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide (CID 59251063) is 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide.

What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide?

The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide is CC(C)(CNC(=O)C(F)(F)C(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.

What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide?

The InChIKey is SWXPLMUJNMGPRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23F6N3O/c1-25(2,16-34-24(37)26(29,30)27(31,32)33)23(17-6-4-3-5-7-17)18-8-13-22-19(14-18)15-35-36(22)21-11-9-20(28)10-12-21/h3-15,23H,16H2,1-2H3,(H,34,37)/t23-/m0/s1.

What are the key properties of 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide?

2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide has a molecular weight of 519.49 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide is sourced from PubChem (CID 59251063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).