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

C26H29ClF3N5O5 — CID 70874646

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

4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol (PubChem CID 70874646) has the molecular formula C26H29ClF3N5O5 and a molecular weight of 584.00 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
• PubChem CID: 70874646
• Molecular Formula: C26H29ClF3N5O5
• Molecular Weight: 584.00 g/mol
• Exact Mass: 583.18
• IUPAC Name: 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol
• SMILES: CC(O)CC(Oc1ccc(N(C)C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl
• InChI: InChI=1S/C26H29ClF3N5O5/c1-17(36)15-24(34-16-23(35(37)38)31-25(34)27)39-21-7-3-18(4-8-21)32(2)19-11-13-33(14-12-19)20-5-9-22(10-6-20)40-26(28,29)30/h3-10,16-17,19,24,36H,11-15H2,1-2H3
• InChIKey: TWOIVAOKURNCGH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 106.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol?

The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol (CID 70874646) is 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol.

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

The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol is CC(O)CC(Oc1ccc(N(C)C2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cc1)n1cc([N+](=O)[O-])nc1Cl.

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

The InChIKey is TWOIVAOKURNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O5/c1-17(36)15-24(34-16-23(35(37)38)31-25(34)27)39-21-7-3-18(4-8-21)32(2)19-11-13-33(14-12-19)20-5-9-22(10-6-20)40-26(28,29)30/h3-10,16-17,19,24,36H,11-15H2,1-2H3.

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

4-(2-chloro-4-nitroimidazol-1-yl)-4-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol has a molecular weight of 584.00 g/mol, XLogP of 5.80, 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-[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]phenoxy]butan-2-ol is sourced from PubChem (CID 70874646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).