benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate

C33H36F2N2O5 — CID 89216755

IUPACbenzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate
SMILESCC(=O)NC1(C=O)CC[C@@](CO[C@H](C)c2cc(CF)cc(CF)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H36F2N2O5/c1-24(29-16-27(18-34)15-28(17-29)19-35)42-23-33(30-11-7-4-8-12-30)14-13-32(22-38,36-25(2)39)21-37(33)31(40)41-20-26-9-5-3-6-10-26/h3-12,15-17,22,24H,13-14,18-21,23H2,1-2H3,(H,36,39)/t24-,32?,33-/m1/s1
InChIKeyMBXNCZMMNGLCAS-SOIGKGITSA-N
MW578.66 g/mol
LogP6.11
Rot. Bonds11

About benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate

benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate (PubChem CID 89216755) has the molecular formula C33H36F2N2O5 and a molecular weight of 578.66 g/mol. Its IUPAC name is benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate
PubChem CID89216755
Molecular FormulaC33H36F2N2O5
Molecular Weight578.66 g/mol
Exact Mass578.26
IUPAC Namebenzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate
SMILESCC(=O)NC1(C=O)CC[C@@](CO[C@H](C)c2cc(CF)cc(CF)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H36F2N2O5/c1-24(29-16-27(18-34)15-28(17-29)19-35)42-23-33(30-11-7-4-8-12-30)14-13-32(22-38,36-25(2)39)21-37(33)31(40)41-20-26-9-5-3-6-10-26/h3-12,15-17,22,24H,13-14,18-21,23H2,1-2H3,(H,36,39)/t24-,32?,33-/m1/s1
InChIKeyMBXNCZMMNGLCAS-SOIGKGITSA-N
XLogP6.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate (CID 89216755) is benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate is CC(=O)NC1(C=O)CC[C@@](CO[C@H](C)c2cc(CF)cc(CF)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate?
The InChIKey is MBXNCZMMNGLCAS-SOIGKGITSA-N. The full InChI is InChI=1S/C33H36F2N2O5/c1-24(29-16-27(18-34)15-28(17-29)19-35)42-23-33(30-11-7-4-8-12-30)14-13-32(22-38,36-25(2)39)21-37(33)31(40)41-20-26-9-5-3-6-10-26/h3-12,15-17,22,24H,13-14,18-21,23H2,1-2H3,(H,36,39)/t24-,32?,33-/m1/s1.
What are the key properties of benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate?
benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate has a molecular weight of 578.66 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-acetamido-2-[[(1R)-1-[3,5-bis(fluoromethyl)phenyl]ethoxy]methyl]-5-formyl-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 89216755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).