3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide

C36H42F4N4O4 — CID 142195215

About 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide

3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 142195215) has the molecular formula C36H42F4N4O4 and a molecular weight of 670.75 g/mol. Its IUPAC name is 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 142195215
• Molecular Formula: C36H42F4N4O4
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.31
• IUPAC Name: 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
• SMILES: CCCN(CCCCOc1cc(F)cc(CC[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)Cc1cc(C(N)=O)cc(-c2ncco2)c1
• InChI: InChI=1S/C36H42F4N4O4/c1-2-11-44(24-27-15-28(34(41)46)20-29(16-27)35-43-10-14-48-35)12-3-4-13-47-33-19-25(18-31(37)21-33)8-9-32(45)23-42-22-26-6-5-7-30(17-26)36(38,39)40/h5-7,10,14-21,32,42,45H,2-4,8-9,11-13,22-24H2,1H3,(H2,41,46)/t32-/m0/s1
• InChIKey: UTFKILMTDACGKJ-YTTGMZPUSA-N
• XLogP: 6.75
• TPSA: 113.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?

The IUPAC name of 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide (CID 142195215) is 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide.

What is the SMILES notation for 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?

The canonical SMILES for 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide is CCCN(CCCCOc1cc(F)cc(CC[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)Cc1cc(C(N)=O)cc(-c2ncco2)c1.

What is the InChIKey of 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?

The InChIKey is UTFKILMTDACGKJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H42F4N4O4/c1-2-11-44(24-27-15-28(34(41)46)20-29(16-27)35-43-10-14-48-35)12-3-4-13-47-33-19-25(18-31(37)21-33)8-9-32(45)23-42-22-26-6-5-7-30(17-26)36(38,39)40/h5-7,10,14-21,32,42,45H,2-4,8-9,11-13,22-24H2,1H3,(H2,41,46)/t32-/m0/s1.

What are the key properties of 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?

3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 670.75 g/mol, XLogP of 6.75, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 142195215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).