2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide

C28H31F4N3O3 — CID 69448579

About 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide

2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (PubChem CID 69448579) has the molecular formula C28H31F4N3O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
• PubChem CID: 69448579
• Molecular Formula: C28H31F4N3O3
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide
• SMILES: CC(C)Nc1ccc(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C28H31F4N3O3/c1-18(2)34-21-11-12-24(29)23(15-21)27(37)35-25(14-19-7-4-3-5-8-19)26(36)17-33-16-20-9-6-10-22(13-20)38-28(30,31)32/h3-13,15,18,25-26,33-34,36H,14,16-17H2,1-2H3,(H,35,37)/t25-,26+/m0/s1
• InChIKey: FLYRLXKQUUVLTI-IZZNHLLZSA-N
• XLogP: 5.04
• TPSA: 82.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

The IUPAC name of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide (CID 69448579) is 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide.

What is the SMILES notation for 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

The canonical SMILES for 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is CC(C)Nc1ccc(F)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

The InChIKey is FLYRLXKQUUVLTI-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H31F4N3O3/c1-18(2)34-21-11-12-24(29)23(15-21)27(37)35-25(14-19-7-4-3-5-8-19)26(36)17-33-16-20-9-6-10-22(13-20)38-28(30,31)32/h3-13,15,18,25-26,33-34,36H,14,16-17H2,1-2H3,(H,35,37)/t25-,26+/m0/s1.

What are the key properties of 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide?

2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide has a molecular weight of 533.57 g/mol, XLogP of 5.04, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-(propan-2-ylamino)benzamide is sourced from PubChem (CID 69448579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).