2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile

C47H55F2N3O8Si — CID 160862815

IUPAC2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile
SMILESCOc1ccc(C(C#N)O[Si](C)(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1ccc(C(O)C(=O)O)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2O3Si.C22H24FNO5/c1-30-23-10-7-20(24(17-27)31-32(2,3)4)16-22(23)25(29)28-13-11-19(12-14-28)15-18-5-8-21(26)9-6-18;1-29-19-7-4-16(20(25)22(27)28)13-18(19)21(26)24-10-8-15(9-11-24)12-14-2-5-17(23)6-3-14/h5-10,16,19,24H,11-15H2,1-4H3;2-7,13,15,20,25H,8-12H2,1H3,(H,27,28)
InChIKeySKSCPXTXHMARNH-UHFFFAOYSA-N
MW856.05 g/mol
LogP8.39
Rot. Bonds13

About 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile

2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile (PubChem CID 160862815) has the molecular formula C47H55F2N3O8Si and a molecular weight of 856.05 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile.

Molecular Properties

Compound Name2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile
PubChem CID160862815
Molecular FormulaC47H55F2N3O8Si
Molecular Weight856.05 g/mol
Exact Mass855.37
IUPAC Name2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile
SMILESCOc1ccc(C(C#N)O[Si](C)(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1ccc(C(O)C(=O)O)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2O3Si.C22H24FNO5/c1-30-23-10-7-20(24(17-27)31-32(2,3)4)16-22(23)25(29)28-13-11-19(12-14-28)15-18-5-8-21(26)9-6-18;1-29-19-7-4-16(20(25)22(27)28)13-18(19)21(26)24-10-8-15(9-11-24)12-14-2-5-17(23)6-3-14/h5-10,16,19,24H,11-15H2,1-4H3;2-7,13,15,20,25H,8-12H2,1H3,(H,27,28)
InChIKeySKSCPXTXHMARNH-UHFFFAOYSA-N
XLogP8.39
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.05
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile?
The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile (CID 160862815) is 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile.
What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile?
The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile is COc1ccc(C(C#N)O[Si](C)(C)C)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.COc1ccc(C(O)C(=O)O)cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile?
The InChIKey is SKSCPXTXHMARNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3Si.C22H24FNO5/c1-30-23-10-7-20(24(17-27)31-32(2,3)4)16-22(23)25(29)28-13-11-19(12-14-28)15-18-5-8-21(26)9-6-18;1-29-19-7-4-16(20(25)22(27)28)13-18(19)21(26)24-10-8-15(9-11-24)12-14-2-5-17(23)6-3-14/h5-10,16,19,24H,11-15H2,1-4H3;2-7,13,15,20,25H,8-12H2,1H3,(H,27,28).
What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile?
2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile has a molecular weight of 856.05 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-hydroxyacetic acid;2-[3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxyphenyl]-2-trimethylsilyloxyacetonitrile is sourced from PubChem (CID 160862815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).