2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C25H26F2N2O2S — CID 139981213

IUPAC2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(OCCc1ccc2ccccc2c1)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C25H26F2N2O2S/c26-21-7-8-24(27)20(12-21)14-28-15-22-13-23(32)16-29(22)25(30)31-10-9-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11-12,22-23,28,32H,9-10,13-16H2/t22-,23+/m0/s1
InChIKeyAWMCRBDPFHFGEU-XZOQPEGZSA-N
MW456.56 g/mol
LogP4.96
Rot. Bonds7

About 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 139981213) has the molecular formula C25H26F2N2O2S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID139981213
Molecular FormulaC25H26F2N2O2S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(OCCc1ccc2ccccc2c1)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C25H26F2N2O2S/c26-21-7-8-24(27)20(12-21)14-28-15-22-13-23(32)16-29(22)25(30)31-10-9-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11-12,22-23,28,32H,9-10,13-16H2/t22-,23+/m0/s1
InChIKeyAWMCRBDPFHFGEU-XZOQPEGZSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 139981213) is 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is O=C(OCCc1ccc2ccccc2c1)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F.
What is the InChIKey of 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is AWMCRBDPFHFGEU-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H26F2N2O2S/c26-21-7-8-24(27)20(12-21)14-28-15-22-13-23(32)16-29(22)25(30)31-10-9-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11-12,22-23,28,32H,9-10,13-16H2/t22-,23+/m0/s1.
What are the key properties of 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylethyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139981213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).