1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol

C31H31F3N2O3 — CID 71192684

About 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol (PubChem CID 71192684) has the molecular formula C31H31F3N2O3 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol
• PubChem CID: 71192684
• Molecular Formula: C31H31F3N2O3
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol
• SMILES: OC(CN(Cc1ccc(N2CCCCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C31H31F3N2O3/c32-31(33,34)30(37)22-36(24-9-7-12-26(20-24)39-25-10-3-1-4-11-25)21-23-14-15-28(35-16-5-2-6-17-35)27(19-23)29-13-8-18-38-29/h1,3-4,7-15,18-20,30,37H,2,5-6,16-17,21-22H2
• InChIKey: YZGGAVBHBNKIIK-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 49.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol (CID 71192684) is 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol is OC(CN(Cc1ccc(N2CCCCC2)c(-c2ccco2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?

The InChIKey is YZGGAVBHBNKIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O3/c32-31(33,34)30(37)22-36(24-9-7-12-26(20-24)39-25-10-3-1-4-11-25)21-23-14-15-28(35-16-5-2-6-17-35)27(19-23)29-13-8-18-38-29/h1,3-4,7-15,18-20,30,37H,2,5-6,16-17,21-22H2.

What are the key properties of 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol?

1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol has a molecular weight of 536.59 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[N-[[3-(furan-2-yl)-4-piperidin-1-ylphenyl]methyl]-3-phenoxyanilino]propan-2-ol is sourced from PubChem (CID 71192684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).