4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol

C25H27ClF3N5O5 — CID 123316604

About 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol

4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol (PubChem CID 123316604) has the molecular formula C25H27ClF3N5O5 and a molecular weight of 569.97 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol.

Molecular Properties

• Compound Name: 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol
• PubChem CID: 123316604
• Molecular Formula: C25H27ClF3N5O5
• Molecular Weight: 569.97 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol
• SMILES: CC(O)CC(Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1)n1cc([N+](=O)[O-])nc1Cl
• InChI: InChI=1S/C25H27ClF3N5O5/c1-16(35)12-23(33-15-22(34(36)37)31-24(33)26)38-20-6-7-21(30-14-20)32-10-8-18(9-11-32)13-17-2-4-19(5-3-17)39-25(27,28)29/h2-7,14-16,18,23,35H,8-13H2,1H3
• InChIKey: YILYKDPHXGROJO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 115.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.97
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?

The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol (CID 123316604) is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol.

What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?

The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol is CC(O)CC(Oc1ccc(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)nc1)n1cc([N+](=O)[O-])nc1Cl.

What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?

The InChIKey is YILYKDPHXGROJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O5/c1-16(35)12-23(33-15-22(34(36)37)31-24(33)26)38-20-6-7-21(30-14-20)32-10-8-18(9-11-32)13-17-2-4-19(5-3-17)39-25(27,28)29/h2-7,14-16,18,23,35H,8-13H2,1H3.

What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol?

4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol has a molecular weight of 569.97 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[[6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]-3-pyridinyl]oxy]butan-2-ol is sourced from PubChem (CID 123316604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).