1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one

C32H36F3N5O4 — CID 46946566

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

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 46946566) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 46946566
• Molecular Formula: C32H36F3N5O4
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.27
• IUPAC Name: 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
• SMILES: O=C(CCN1CCN(c2ccc(OCc3ccccc3)cc2)CC1)N1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H36F3N5O4/c33-32(34,35)29-22-26(6-11-30(29)40(42)43)36-25-12-16-39(17-13-25)31(41)14-15-37-18-20-38(21-19-37)27-7-9-28(10-8-27)44-23-24-4-2-1-3-5-24/h1-11,22,25,36H,12-21,23H2
• InChIKey: JXLPAWIXEAVBMG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one (CID 46946566) is 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(OCc3ccccc3)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]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is JXLPAWIXEAVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c33-32(34,35)29-22-26(6-11-30(29)40(42)43)36-25-12-16-39(17-13-25)31(41)14-15-37-18-20-38(21-19-37)27-7-9-28(10-8-27)44-23-24-4-2-1-3-5-24/h1-11,22,25,36H,12-21,23H2.

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

1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 611.67 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46946566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).