4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol

C31H32ClF3N4O5 — CID 70874641

About 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol

4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol (PubChem CID 70874641) has the molecular formula C31H32ClF3N4O5 and a molecular weight of 633.07 g/mol. Its IUPAC name is 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol.

Molecular Properties

• Compound Name: 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol
• PubChem CID: 70874641
• Molecular Formula: C31H32ClF3N4O5
• Molecular Weight: 633.07 g/mol
• Exact Mass: 632.20
• IUPAC Name: 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol
• SMILES: O=[N+]([O-])c1cn(CCC(O)COc2ccc3cc(N4CCC(CCc5ccc(OC(F)(F)F)cc5)CC4)ccc3c2)c(Cl)n1
• InChI: InChI=1S/C31H32ClF3N4O5/c32-30-36-29(39(41)42)19-38(30)16-13-26(40)20-43-28-10-6-23-17-25(7-5-24(23)18-28)37-14-11-22(12-15-37)2-1-21-3-8-27(9-4-21)44-31(33,34)35/h3-10,17-19,22,26,40H,1-2,11-16,20H2
• InChIKey: JNENUBALWVNUFM-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 102.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.07
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol?

The IUPAC name of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol (CID 70874641) is 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol.

What is the SMILES notation for 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol?

The canonical SMILES for 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol is O=[N+]([O-])c1cn(CCC(O)COc2ccc3cc(N4CCC(CCc5ccc(OC(F)(F)F)cc5)CC4)ccc3c2)c(Cl)n1.

What is the InChIKey of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol?

The InChIKey is JNENUBALWVNUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O5/c32-30-36-29(39(41)42)19-38(30)16-13-26(40)20-43-28-10-6-23-17-25(7-5-24(23)18-28)37-14-11-22(12-15-37)2-1-21-3-8-27(9-4-21)44-31(33,34)35/h3-10,17-19,22,26,40H,1-2,11-16,20H2.

What are the key properties of 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol?

4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol has a molecular weight of 633.07 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-nitroimidazol-1-yl)-1-[6-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]naphthalen-2-yl]oxybutan-2-ol is sourced from PubChem (CID 70874641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).