(Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid

C31H32ClF2N3O5 — CID 166074591

About (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid

(Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid (PubChem CID 166074591) has the molecular formula C31H32ClF2N3O5 and a molecular weight of 600.06 g/mol. Its IUPAC name is (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
• PubChem CID: 166074591
• Molecular Formula: C31H32ClF2N3O5
• Molecular Weight: 600.06 g/mol
• Exact Mass: 599.20
• IUPAC Name: (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid
• SMILES: Cc1nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n(C[C@@H]2CCO2)c1/C=C(\F)C(=O)O
• InChI: InChI=1S/C31H32ClF2N3O5/c1-18-26(15-25(34)30(38)39)37(16-21-10-13-40-21)28(35-18)17-36-11-8-19(9-12-36)22-4-3-5-27-29(22)42-31(2,41-27)23-7-6-20(32)14-24(23)33/h3-7,14-15,19,21H,8-13,16-17H2,1-2H3,(H,38,39)/b25-15-/t21-,31-/m0/s1
• InChIKey: QPIPPWRCCQLTKY-UTTOBUKJSA-N
• XLogP: 6.19
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

The IUPAC name of (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid (CID 166074591) is (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid is Cc1nc(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)n(C[C@@H]2CCO2)c1/C=C(\F)C(=O)O.

What is the InChIKey of (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

The InChIKey is QPIPPWRCCQLTKY-UTTOBUKJSA-N. The full InChI is InChI=1S/C31H32ClF2N3O5/c1-18-26(15-25(34)30(38)39)37(16-21-10-13-40-21)28(35-18)17-36-11-8-19(9-12-36)22-4-3-5-27-29(22)42-31(2,41-27)23-7-6-20(32)14-24(23)33/h3-7,14-15,19,21H,8-13,16-17H2,1-2H3,(H,38,39)/b25-15-/t21-,31-/m0/s1.

What are the key properties of (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid?

(Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid has a molecular weight of 600.06 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 166074591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).