tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C40H43F4NO6 — CID 57220542

IUPACtert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccc(F)cc2F)C(c2ccc(OCCCOCc3ccccc3)cc2)[C@H](OCc2ccc(F)cc2F)C1
InChIInChI=1S/C40H43F4NO6/c1-40(2,3)51-39(46)45-22-36(49-25-29-10-14-31(41)20-34(29)43)38(37(23-45)50-26-30-11-15-32(42)21-35(30)44)28-12-16-33(17-13-28)48-19-7-18-47-24-27-8-5-4-6-9-27/h4-6,8-17,20-21,36-38H,7,18-19,22-26H2,1-3H3/t36-,37+,38?
InChIKeyPSTJOXSQQVZZGJ-JDLVEGSQSA-N
MW709.78 g/mol
LogP8.73
Rot. Bonds14

About tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 57220542) has the molecular formula C40H43F4NO6 and a molecular weight of 709.78 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
PubChem CID57220542
Molecular FormulaC40H43F4NO6
Molecular Weight709.78 g/mol
Exact Mass709.30
IUPAC Nametert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccc(F)cc2F)C(c2ccc(OCCCOCc3ccccc3)cc2)[C@H](OCc2ccc(F)cc2F)C1
InChIInChI=1S/C40H43F4NO6/c1-40(2,3)51-39(46)45-22-36(49-25-29-10-14-31(41)20-34(29)43)38(37(23-45)50-26-30-11-15-32(42)21-35(30)44)28-12-16-33(17-13-28)48-19-7-18-47-24-27-8-5-4-6-9-27/h4-6,8-17,20-21,36-38H,7,18-19,22-26H2,1-3H3/t36-,37+,38?
InChIKeyPSTJOXSQQVZZGJ-JDLVEGSQSA-N
XLogP8.73
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.78
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 57220542) is tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCc2ccc(F)cc2F)C(c2ccc(OCCCOCc3ccccc3)cc2)[C@H](OCc2ccc(F)cc2F)C1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is PSTJOXSQQVZZGJ-JDLVEGSQSA-N. The full InChI is InChI=1S/C40H43F4NO6/c1-40(2,3)51-39(46)45-22-36(49-25-29-10-14-31(41)20-34(29)43)38(37(23-45)50-26-30-11-15-32(42)21-35(30)44)28-12-16-33(17-13-28)48-19-7-18-47-24-27-8-5-4-6-9-27/h4-6,8-17,20-21,36-38H,7,18-19,22-26H2,1-3H3/t36-,37+,38?.
What are the key properties of tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 709.78 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-bis[(2,4-difluorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 57220542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).