(3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C33H32FNO3 — CID 162674998

About (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 162674998) has the molecular formula C33H32FNO3 and a molecular weight of 509.62 g/mol. Its IUPAC name is (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
• PubChem CID: 162674998
• Molecular Formula: C33H32FNO3
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.24
• IUPAC Name: (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
• SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(F)c2)cc1
• InChI: InChI=1S/C33H32FNO3/c1-2-5-27(21-32(36)37)25-10-12-29(13-11-25)38-23-24-8-9-28(31(34)20-24)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,36,37)/t27-/m0/s1
• InChIKey: ODKHJVBQRWOSHU-MHZLTWQESA-N
• XLogP: 6.55
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

The IUPAC name of (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 162674998) is (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(F)c2)cc1.

What is the InChIKey of (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

The InChIKey is ODKHJVBQRWOSHU-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32FNO3/c1-2-5-27(21-32(36)37)25-10-12-29(13-11-25)38-23-24-8-9-28(31(34)20-24)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,36,37)/t27-/m0/s1.

What are the key properties of (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?

(3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 509.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[[3-fluoro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 162674998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).