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

C26H31Cl2FN2O3 — CID 71072050

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

(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid (PubChem CID 71072050) has the molecular formula C26H31Cl2FN2O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid
• PubChem CID: 71072050
• Molecular Formula: C26H31Cl2FN2O3
• Molecular Weight: 509.45 g/mol
• Exact Mass: 508.17
• IUPAC Name: (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccccc1F)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1
• InChI: InChI=1S/C26H31Cl2FN2O3/c27-22-6-5-21(16-23(22)28)34-20-9-11-30(12-10-20)17-18-7-13-31(14-8-18)25(26(32)33)15-19-3-1-2-4-24(19)29/h1-6,16,18,20,25H,7-15,17H2,(H,32,33)/t25-/m0/s1
• InChIKey: YFTFPJHCROIDGR-VWLOTQADSA-N
• XLogP: 5.38
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid (CID 71072050) is (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid.

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

The canonical SMILES for (2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1ccccc1F)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1.

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

The InChIKey is YFTFPJHCROIDGR-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O3/c27-22-6-5-21(16-23(22)28)34-20-9-11-30(12-10-20)17-18-7-13-31(14-8-18)25(26(32)33)15-19-3-1-2-4-24(19)29/h1-6,16,18,20,25H,7-15,17H2,(H,32,33)/t25-/m0/s1.

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

(2S)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 509.45 g/mol, XLogP of 5.38, 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-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 71072050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).