1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine

C25H31FN2O — CID 102028093

IUPAC1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine
SMILESCOC[C@@H](/N=C(\c1ccccc1)N1C=C(c2ccc(F)cc2)CC[C@H]1C)C(C)C
InChIInChI=1S/C25H31FN2O/c1-18(2)24(17-29-4)27-25(21-8-6-5-7-9-21)28-16-22(11-10-19(28)3)20-12-14-23(26)15-13-20/h5-9,12-16,18-19,24H,10-11,17H2,1-4H3/b27-25+/t19-,24-/m1/s1
InChIKeySSMYSTOUNBKPDY-VERWXBPCSA-N
MW394.53 g/mol
LogP5.77
Rot. Bonds6

About 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine

1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine (PubChem CID 102028093) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine.

Molecular Properties

Compound Name1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine
PubChem CID102028093
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine
SMILESCOC[C@@H](/N=C(\c1ccccc1)N1C=C(c2ccc(F)cc2)CC[C@H]1C)C(C)C
InChIInChI=1S/C25H31FN2O/c1-18(2)24(17-29-4)27-25(21-8-6-5-7-9-21)28-16-22(11-10-19(28)3)20-12-14-23(26)15-13-20/h5-9,12-16,18-19,24H,10-11,17H2,1-4H3/b27-25+/t19-,24-/m1/s1
InChIKeySSMYSTOUNBKPDY-VERWXBPCSA-N
XLogP5.77
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.77
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)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
The IUPAC name of 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine (CID 102028093) is 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine.
What is the SMILES notation for 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
The canonical SMILES for 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine is COC[C@@H](/N=C(\c1ccccc1)N1C=C(c2ccc(F)cc2)CC[C@H]1C)C(C)C.
What is the InChIKey of 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
The InChIKey is SSMYSTOUNBKPDY-VERWXBPCSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-18(2)24(17-29-4)27-25(21-8-6-5-7-9-21)28-16-22(11-10-19(28)3)20-12-14-23(26)15-13-20/h5-9,12-16,18-19,24H,10-11,17H2,1-4H3/b27-25+/t19-,24-/m1/s1.
What are the key properties of 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine?
1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine has a molecular weight of 394.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyridin-1-yl]-N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenylmethanimine is sourced from PubChem (CID 102028093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).