1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

C27H30F6N4O4 — CID 58576120

About 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one

1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 58576120) has the molecular formula C27H30F6N4O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 58576120
• Molecular Formula: C27H30F6N4O4
• Molecular Weight: 588.55 g/mol
• Exact Mass: 588.22
• IUPAC Name: 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• SMILES: O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H30F6N4O4/c28-26(29,30)19-3-5-20(6-4-19)35-16-14-34(15-17-35)11-1-2-25(38)36-12-9-21(10-13-36)41-22-7-8-24(37(39)40)23(18-22)27(31,32)33/h3-8,18,21H,1-2,9-17H2
• InChIKey: XIBKZTREFJYMIR-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 79.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 58576120) is 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1CCC(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The InChIKey is XIBKZTREFJYMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O4/c28-26(29,30)19-3-5-20(6-4-19)35-16-14-34(15-17-35)11-1-2-25(38)36-12-9-21(10-13-36)41-22-7-8-24(37(39)40)23(18-22)27(31,32)33/h3-8,18,21H,1-2,9-17H2.

What are the key properties of 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 588.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58576120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).