(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol

C32H32ClF3N4O7 — CID 70874841

About (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol

(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol (PubChem CID 70874841) has the molecular formula C32H32ClF3N4O7 and a molecular weight of 677.08 g/mol. Its IUPAC name is (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol
• PubChem CID: 70874841
• Molecular Formula: C32H32ClF3N4O7
• Molecular Weight: 677.08 g/mol
• Exact Mass: 676.19
• IUPAC Name: (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol
• SMILES: O=[N+]([O-])c1cn(CC[C@@H](O)COc2ccc(N3CCC(Oc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)c(Cl)n1
• InChI: InChI=1S/C32H32ClF3N4O7/c33-31-37-30(40(42)43)19-39(31)16-13-24(41)21-45-25-7-3-23(4-8-25)38-17-14-28(15-18-38)46-27-11-9-26(10-12-27)44-20-22-1-5-29(6-2-22)47-32(34,35)36/h1-12,19,24,28,41H,13-18,20-21H2/t24-/m1/s1
• InChIKey: POPUQGQLKFXWAV-XMMPIXPASA-N
• XLogP: 6.80
• TPSA: 121.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.08
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol?

The IUPAC name of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol (CID 70874841) is (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol.

What is the SMILES notation for (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol?

The canonical SMILES for (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol is O=[N+]([O-])c1cn(CC[C@@H](O)COc2ccc(N3CCC(Oc4ccc(OCc5ccc(OC(F)(F)F)cc5)cc4)CC3)cc2)c(Cl)n1.

What is the InChIKey of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol?

The InChIKey is POPUQGQLKFXWAV-XMMPIXPASA-N. The full InChI is InChI=1S/C32H32ClF3N4O7/c33-31-37-30(40(42)43)19-39(31)16-13-24(41)21-45-25-7-3-23(4-8-25)38-17-14-28(15-18-38)46-27-11-9-26(10-12-27)44-20-22-1-5-29(6-2-22)47-32(34,35)36/h1-12,19,24,28,41H,13-18,20-21H2/t24-/m1/s1.

What are the key properties of (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol?

(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol has a molecular weight of 677.08 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(2-chloro-4-nitroimidazol-1-yl)-1-[4-[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]piperidin-1-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 70874841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).