(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide

C24H28F2N4O2 — CID 11305296

About (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide

(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 11305296) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide
• PubChem CID: 11305296
• Molecular Formula: C24H28F2N4O2
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.22
• IUPAC Name: (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide
• SMILES: O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(F)ccc2o1
• InChI: InChI=1S/C24H28F2N4O2/c25-17-6-9-19(10-7-17)27-12-13-28-23(31)21(14-16-4-2-1-3-5-16)30-24-29-20-15-18(26)8-11-22(20)32-24/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1
• InChIKey: AFEWGFHFGCROEB-NRFANRHFSA-N
• XLogP: 5.09
• TPSA: 79.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?

The IUPAC name of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide (CID 11305296) is (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide.

What is the SMILES notation for (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?

The canonical SMILES for (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide is O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(F)ccc2o1.

What is the InChIKey of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?

The InChIKey is AFEWGFHFGCROEB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c25-17-6-9-19(10-7-17)27-12-13-28-23(31)21(14-16-4-2-1-3-5-16)30-24-29-20-15-18(26)8-11-22(20)32-24/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide?

(2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 442.51 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 11305296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).