(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid

C38H46FN3O4 — CID 170654390

About (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 170654390) has the molecular formula C38H46FN3O4 and a molecular weight of 627.80 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 170654390
• Molecular Formula: C38H46FN3O4
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.35
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: CCCCCCc1cn(CC(C)(C)c2cc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)ccc2-c2cc(OC)ccc2F)nn1
• InChI: InChI=1S/C38H46FN3O4/c1-5-6-7-8-11-29-23-42(41-40-29)25-38(2,3)35-19-26(13-17-32(35)34-21-30(45-4)16-18-36(34)39)24-46-31-12-9-10-28(20-31)33(22-37(43)44)27-14-15-27/h9-10,12-13,16-21,23,27,33H,5-8,11,14-15,22,24-25H2,1-4H3,(H,43,44)/t33-/m0/s1
• InChIKey: PGIHGQXIQKRSKM-XIFFEERXSA-N
• XLogP: 8.74
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid (CID 170654390) is (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid is CCCCCCc1cn(CC(C)(C)c2cc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)ccc2-c2cc(OC)ccc2F)nn1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is PGIHGQXIQKRSKM-XIFFEERXSA-N. The full InChI is InChI=1S/C38H46FN3O4/c1-5-6-7-8-11-29-23-42(41-40-29)25-38(2,3)35-19-26(13-17-32(35)34-21-30(45-4)16-18-36(34)39)24-46-31-12-9-10-28(20-31)33(22-37(43)44)27-14-15-27/h9-10,12-13,16-21,23,27,33H,5-8,11,14-15,22,24-25H2,1-4H3,(H,43,44)/t33-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 627.80 g/mol, XLogP of 8.74, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 170654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).