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

C27H31F6N5O3 — CID 58576421

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

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 58576421) has the molecular formula C27H31F6N5O3 and a molecular weight of 587.57 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 58576421
• Molecular Formula: C27H31F6N5O3
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.23
• IUPAC Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]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(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H31F6N5O3/c28-26(29,30)19-3-6-22(7-4-19)36-16-14-35(15-17-36)11-1-2-25(39)37-12-9-20(10-13-37)34-21-5-8-24(38(40)41)23(18-21)27(31,32)33/h3-8,18,20,34H,1-2,9-17H2
• InChIKey: FAFLBMYVBVLDJZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
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)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one (CID 58576421) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]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)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]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(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.

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

The InChIKey is FAFLBMYVBVLDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O3/c28-26(29,30)19-3-6-22(7-4-19)36-16-14-35(15-17-36)11-1-2-25(39)37-12-9-20(10-13-37)34-21-5-8-24(38(40)41)23(18-21)27(31,32)33/h3-8,18,20,34H,1-2,9-17H2.

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

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 587.57 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58576421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).