4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid

C29H49F2NO6Si — CID 66717678

IUPAC4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)OCC(F)(F)COCc1ccc(C2(O)CCN(C(=O)O)CC2CO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C29H49F2NO6Si/c1-20(2)37-19-28(30,31)18-36-16-24-9-11-25(12-10-24)29(35)13-14-32(27(33)34)15-26(29)17-38-39(21(3)4,22(5)6)23(7)8/h9-12,20-23,26,35H,13-19H2,1-8H3,(H,33,34)
InChIKeyHDTLALPCFVAKDD-UHFFFAOYSA-N
MW573.79 g/mol
LogP6.64
Rot. Bonds14

About 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid

4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (PubChem CID 66717678) has the molecular formula C29H49F2NO6Si and a molecular weight of 573.79 g/mol. Its IUPAC name is 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
PubChem CID66717678
Molecular FormulaC29H49F2NO6Si
Molecular Weight573.79 g/mol
Exact Mass573.33
IUPAC Name4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)OCC(F)(F)COCc1ccc(C2(O)CCN(C(=O)O)CC2CO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C29H49F2NO6Si/c1-20(2)37-19-28(30,31)18-36-16-24-9-11-25(12-10-24)29(35)13-14-32(27(33)34)15-26(29)17-38-39(21(3)4,22(5)6)23(7)8/h9-12,20-23,26,35H,13-19H2,1-8H3,(H,33,34)
InChIKeyHDTLALPCFVAKDD-UHFFFAOYSA-N
XLogP6.64
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid (CID 66717678) is 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is CC(C)OCC(F)(F)COCc1ccc(C2(O)CCN(C(=O)O)CC2CO[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
The InChIKey is HDTLALPCFVAKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49F2NO6Si/c1-20(2)37-19-28(30,31)18-36-16-24-9-11-25(12-10-24)29(35)13-14-32(27(33)34)15-26(29)17-38-39(21(3)4,22(5)6)23(7)8/h9-12,20-23,26,35H,13-19H2,1-8H3,(H,33,34).
What are the key properties of 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid?
4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid has a molecular weight of 573.79 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66717678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).