(2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid

C27H34ClFN2O3 — CID 71453204

About (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 71453204) has the molecular formula C27H34ClFN2O3 and a molecular weight of 489.03 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 71453204
• Molecular Formula: C27H34ClFN2O3
• Molecular Weight: 489.03 g/mol
• Exact Mass: 488.22
• IUPAC Name: (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid
• SMILES: Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl
• InChI: InChI=1S/C27H34ClFN2O3/c1-19-16-24(6-7-25(19)28)34-23-10-12-30(13-11-23)18-21-8-14-31(15-9-21)26(27(32)33)17-20-2-4-22(29)5-3-20/h2-7,16,21,23,26H,8-15,17-18H2,1H3,(H,32,33)/t26-/m0/s1
• InChIKey: HLXZPGHNFUSVMT-SANMLTNESA-N
• XLogP: 5.04
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?

The IUPAC name of (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid (CID 71453204) is (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is Cc1cc(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl.

What is the InChIKey of (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?

The InChIKey is HLXZPGHNFUSVMT-SANMLTNESA-N. The full InChI is InChI=1S/C27H34ClFN2O3/c1-19-16-24(6-7-25(19)28)34-23-10-12-30(13-11-23)18-21-8-14-31(15-9-21)26(27(32)33)17-20-2-4-22(29)5-3-20/h2-7,16,21,23,26H,8-15,17-18H2,1H3,(H,32,33)/t26-/m0/s1.

What are the key properties of (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid?

(2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 489.03 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[4-(4-chloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 71453204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).