1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine

C25H29FN2O — CID 102139640

IUPAC1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine
SMILESCOC[C@@H](/N=C(\c1ccccc1)N1C(c2ccc(F)cc2)=CC=C[C@H]1C)C(C)C
InChIInChI=1S/C25H29FN2O/c1-18(2)23(17-29-4)27-25(21-10-6-5-7-11-21)28-19(3)9-8-12-24(28)20-13-15-22(26)16-14-20/h5-16,18-19,23H,17H2,1-4H3/b27-25+/t19-,23-/m1/s1
InChIKeyHLDNCNIPKKWKPY-LXNAXWMTSA-N
MW392.52 g/mol
LogP5.54
Rot. Bonds6

About 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine

1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine (PubChem CID 102139640) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine.

Molecular Properties

Compound Name1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine
PubChem CID102139640
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine
SMILESCOC[C@@H](/N=C(\c1ccccc1)N1C(c2ccc(F)cc2)=CC=C[C@H]1C)C(C)C
InChIInChI=1S/C25H29FN2O/c1-18(2)23(17-29-4)27-25(21-10-6-5-7-11-21)28-19(3)9-8-12-24(28)20-13-15-22(26)16-14-20/h5-16,18-19,23H,17H2,1-4H3/b27-25+/t19-,23-/m1/s1
InChIKeyHLDNCNIPKKWKPY-LXNAXWMTSA-N
XLogP5.54
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
The IUPAC name of 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine (CID 102139640) is 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine.
What is the SMILES notation for 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
The canonical SMILES for 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine is COC[C@@H](/N=C(\c1ccccc1)N1C(c2ccc(F)cc2)=CC=C[C@H]1C)C(C)C.
What is the InChIKey of 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
The InChIKey is HLDNCNIPKKWKPY-LXNAXWMTSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-18(2)23(17-29-4)27-25(21-10-6-5-7-11-21)28-19(3)9-8-12-24(28)20-13-15-22(26)16-14-20/h5-16,18-19,23H,17H2,1-4H3/b27-25+/t19-,23-/m1/s1.
What are the key properties of 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine has a molecular weight of 392.52 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-6-(4-fluorophenyl)-2-methyl-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine is sourced from PubChem (CID 102139640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).