[(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid

C26H23F4NO4 — CID 10289002

IUPAC[(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O[C@H]1CNCC[C@@H]1c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22FNO2.C2HF3O2/c25-21-12-10-19(11-13-21)22-14-15-26-16-23(22)28-24(27)20-8-6-18(7-9-20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,22-23,26H,14-16H2;(H,6,7)/t22-,23+;/m1./s1
InChIKeyVYXZTZKTBRZHAG-RFPXDPOKSA-N
MW489.47 g/mol
LogP5.43
Rot. Bonds4

About [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid

[(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid (PubChem CID 10289002) has the molecular formula C26H23F4NO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid
PubChem CID10289002
Molecular FormulaC26H23F4NO4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name[(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O[C@H]1CNCC[C@@H]1c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22FNO2.C2HF3O2/c25-21-12-10-19(11-13-21)22-14-15-26-16-23(22)28-24(27)20-8-6-18(7-9-20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,22-23,26H,14-16H2;(H,6,7)/t22-,23+;/m1./s1
InChIKeyVYXZTZKTBRZHAG-RFPXDPOKSA-N
XLogP5.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid (CID 10289002) is [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O[C@H]1CNCC[C@@H]1c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is VYXZTZKTBRZHAG-RFPXDPOKSA-N. The full InChI is InChI=1S/C24H22FNO2.C2HF3O2/c25-21-12-10-19(11-13-21)22-14-15-26-16-23(22)28-24(27)20-8-6-18(7-9-20)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-13,22-23,26H,14-16H2;(H,6,7)/t22-,23+;/m1./s1.
What are the key properties of [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid?
[(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 489.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-fluorophenyl)piperidin-3-yl] 4-phenylbenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10289002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).