(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine

C27H40FNOSi — CID 57182846

IUPAC(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine
SMILES[H]/N=C(/Cc1ccccc1)[C@H](F)C[C@H](CO[Si](C)(C)C(C)(C)CCC)Cc1ccccc1
InChIInChI=1S/C27H40FNOSi/c1-6-17-27(2,3)31(4,5)30-21-24(18-22-13-9-7-10-14-22)19-25(28)26(29)20-23-15-11-8-12-16-23/h7-16,24-25,29H,6,17-21H2,1-5H3/b29-26-/t24-,25-/m1/s1
InChIKeyUXMRUPSCLRHRDO-KUGQEMCQSA-N
MW441.71 g/mol
LogP7.64
Rot. Bonds13

About (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine

(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine (PubChem CID 57182846) has the molecular formula C27H40FNOSi and a molecular weight of 441.71 g/mol. Its IUPAC name is (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine.

Molecular Properties

Compound Name(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine
PubChem CID57182846
Molecular FormulaC27H40FNOSi
Molecular Weight441.71 g/mol
Exact Mass441.29
IUPAC Name(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine
SMILES[H]/N=C(/Cc1ccccc1)[C@H](F)C[C@H](CO[Si](C)(C)C(C)(C)CCC)Cc1ccccc1
InChIInChI=1S/C27H40FNOSi/c1-6-17-27(2,3)31(4,5)30-21-24(18-22-13-9-7-10-14-22)19-25(28)26(29)20-23-15-11-8-12-16-23/h7-16,24-25,29H,6,17-21H2,1-5H3/b29-26-/t24-,25-/m1/s1
InChIKeyUXMRUPSCLRHRDO-KUGQEMCQSA-N
XLogP7.64
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine?
The IUPAC name of (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine (CID 57182846) is (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine.
What is the SMILES notation for (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine?
The canonical SMILES for (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine is [H]/N=C(/Cc1ccccc1)[C@H](F)C[C@H](CO[Si](C)(C)C(C)(C)CCC)Cc1ccccc1.
What is the InChIKey of (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine?
The InChIKey is UXMRUPSCLRHRDO-KUGQEMCQSA-N. The full InChI is InChI=1S/C27H40FNOSi/c1-6-17-27(2,3)31(4,5)30-21-24(18-22-13-9-7-10-14-22)19-25(28)26(29)20-23-15-11-8-12-16-23/h7-16,24-25,29H,6,17-21H2,1-5H3/b29-26-/t24-,25-/m1/s1.
What are the key properties of (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine?
(3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine has a molecular weight of 441.71 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhexan-2-imine is sourced from PubChem (CID 57182846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).