(2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one

C31H37FN2O2 — CID 59102649

IUPAC(2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)[C@@H](O)C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C31H37FN2O2/c1-23(28-13-7-4-8-14-28)34(22-26-10-5-3-6-11-26)24(2)30(35)31(36)33-19-9-12-27(21-33)20-25-15-17-29(32)18-16-25/h3-8,10-11,13-18,23-24,27,30,35H,9,12,19-22H2,1-2H3/t23-,24-,27+,30-/m1/s1
InChIKeyOLDSWOMYCRDQLU-OKKNDQSTSA-N
MW488.65 g/mol
LogP5.62
Rot. Bonds9

About (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one

(2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one (PubChem CID 59102649) has the molecular formula C31H37FN2O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one.

Molecular Properties

Compound Name(2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one
PubChem CID59102649
Molecular FormulaC31H37FN2O2
Molecular Weight488.65 g/mol
Exact Mass488.28
IUPAC Name(2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)[C@@H](O)C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIInChI=1S/C31H37FN2O2/c1-23(28-13-7-4-8-14-28)34(22-26-10-5-3-6-11-26)24(2)30(35)31(36)33-19-9-12-27(21-33)20-25-15-17-29(32)18-16-25/h3-8,10-11,13-18,23-24,27,30,35H,9,12,19-22H2,1-2H3/t23-,24-,27+,30-/m1/s1
InChIKeyOLDSWOMYCRDQLU-OKKNDQSTSA-N
XLogP5.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one?
The IUPAC name of (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one (CID 59102649) is (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one.
What is the SMILES notation for (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one?
The canonical SMILES for (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](C)[C@@H](O)C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1.
What is the InChIKey of (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one?
The InChIKey is OLDSWOMYCRDQLU-OKKNDQSTSA-N. The full InChI is InChI=1S/C31H37FN2O2/c1-23(28-13-7-4-8-14-28)34(22-26-10-5-3-6-11-26)24(2)30(35)31(36)33-19-9-12-27(21-33)20-25-15-17-29(32)18-16-25/h3-8,10-11,13-18,23-24,27,30,35H,9,12,19-22H2,1-2H3/t23-,24-,27+,30-/m1/s1.
What are the key properties of (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one?
(2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one has a molecular weight of 488.65 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxybutan-1-one is sourced from PubChem (CID 59102649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).