1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C31H36ClF3N2O4 — CID 134427211

About 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 134427211) has the molecular formula C31H36ClF3N2O4 and a molecular weight of 593.09 g/mol. Its IUPAC name is 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• PubChem CID: 134427211
• Molecular Formula: C31H36ClF3N2O4
• Molecular Weight: 593.09 g/mol
• Exact Mass: 592.23
• IUPAC Name: 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
• SMILES: O=C(c1ccc(OCCCCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl)N1CC2CC[C@@H]1C2
• InChI: InChI=1S/C31H36ClF3N2O4/c32-27-19-25(11-12-26(27)28(38)37-20-22-9-10-24(37)18-22)41-17-5-4-6-21-13-15-36(16-14-21)29(39)30(40,31(33,34)35)23-7-2-1-3-8-23/h1-3,7-8,11-12,19,21-22,24,40H,4-6,9-10,13-18,20H2/t22?,24-,30?/m1/s1
• InChIKey: YCFOHVIAEXNASH-REWSQZKHSA-N
• XLogP: 6.20
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.09
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 134427211) is 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(OCCCCC2CCN(C(=O)C(O)(c3ccccc3)C(F)(F)F)CC2)cc1Cl)N1CC2CC[C@@H]1C2.

What is the InChIKey of 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

The InChIKey is YCFOHVIAEXNASH-REWSQZKHSA-N. The full InChI is InChI=1S/C31H36ClF3N2O4/c32-27-19-25(11-12-26(27)28(38)37-20-22-9-10-24(37)18-22)41-17-5-4-6-21-13-15-36(16-14-21)29(39)30(40,31(33,34)35)23-7-2-1-3-8-23/h1-3,7-8,11-12,19,21-22,24,40H,4-6,9-10,13-18,20H2/t22?,24-,30?/m1/s1.

What are the key properties of 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?

1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 593.09 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[(1R)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-3-chlorophenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 134427211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).