3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid

C30H29ClFN3O5 — CID 175556932

About 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid

3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid (PubChem CID 175556932) has the molecular formula C30H29ClFN3O5 and a molecular weight of 566.03 g/mol. Its IUPAC name is 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid
• PubChem CID: 175556932
• Molecular Formula: C30H29ClFN3O5
• Molecular Weight: 566.03 g/mol
• Exact Mass: 565.18
• IUPAC Name: 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid
• SMILES: O=C(O)C#Cc1cnc(CN2CCC(c3cccc4c3O[C@@H](c3ccc(Cl)cc3F)CO4)CC2)n1C[C@@H]1CCO1
• InChI: InChI=1S/C30H29ClFN3O5/c31-20-4-6-24(25(32)14-20)27-18-39-26-3-1-2-23(30(26)40-27)19-8-11-34(12-9-19)17-28-33-15-21(5-7-29(36)37)35(28)16-22-10-13-38-22/h1-4,6,14-15,19,22,27H,8-13,16-18H2,(H,36,37)/t22-,27+/m0/s1
• InChIKey: FKBDWNQGDDXKEQ-WXVAWEFUSA-N
• XLogP: 4.79
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid?

The IUPAC name of 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid (CID 175556932) is 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid.

What is the SMILES notation for 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid?

The canonical SMILES for 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid is O=C(O)C#Cc1cnc(CN2CCC(c3cccc4c3O[C@@H](c3ccc(Cl)cc3F)CO4)CC2)n1C[C@@H]1CCO1.

What is the InChIKey of 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid?

The InChIKey is FKBDWNQGDDXKEQ-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H29ClFN3O5/c31-20-4-6-24(25(32)14-20)27-18-39-26-3-1-2-23(30(26)40-27)19-8-11-34(12-9-19)17-28-33-15-21(5-7-29(36)37)35(28)16-22-10-13-38-22/h1-4,6,14-15,19,22,27H,8-13,16-18H2,(H,36,37)/t22-,27+/m0/s1.

What are the key properties of 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid?

3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid has a molecular weight of 566.03 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-ynoic acid is sourced from PubChem (CID 175556932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).