methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate

C24H31F2NO3 — CID 66755377

IUPACmethyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate
SMILESCOC(=O)C(CCCCNCc1ccc(F)c(C)c1)C[C@@H](OC)c1ccc(F)cc1
InChIInChI=1S/C24H31F2NO3/c1-17-14-18(7-12-22(17)26)16-27-13-5-4-6-20(24(28)30-3)15-23(29-2)19-8-10-21(25)11-9-19/h7-12,14,20,23,27H,4-6,13,15-16H2,1-3H3/t20?,23-/m1/s1
InChIKeyJTNRAWHMPCDXIT-GWQXNCQPSA-N
MW419.51 g/mol
LogP5.10
Rot. Bonds12

About methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate

methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate (PubChem CID 66755377) has the molecular formula C24H31F2NO3 and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate
PubChem CID66755377
Molecular FormulaC24H31F2NO3
Molecular Weight419.51 g/mol
Exact Mass419.23
IUPAC Namemethyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate
SMILESCOC(=O)C(CCCCNCc1ccc(F)c(C)c1)C[C@@H](OC)c1ccc(F)cc1
InChIInChI=1S/C24H31F2NO3/c1-17-14-18(7-12-22(17)26)16-27-13-5-4-6-20(24(28)30-3)15-23(29-2)19-8-10-21(25)11-9-19/h7-12,14,20,23,27H,4-6,13,15-16H2,1-3H3/t20?,23-/m1/s1
InChIKeyJTNRAWHMPCDXIT-GWQXNCQPSA-N
XLogP5.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate?
The IUPAC name of methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate (CID 66755377) is methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate.
What is the SMILES notation for methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate?
The canonical SMILES for methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate is COC(=O)C(CCCCNCc1ccc(F)c(C)c1)C[C@@H](OC)c1ccc(F)cc1.
What is the InChIKey of methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate?
The InChIKey is JTNRAWHMPCDXIT-GWQXNCQPSA-N. The full InChI is InChI=1S/C24H31F2NO3/c1-17-14-18(7-12-22(17)26)16-27-13-5-4-6-20(24(28)30-3)15-23(29-2)19-8-10-21(25)11-9-19/h7-12,14,20,23,27H,4-6,13,15-16H2,1-3H3/t20?,23-/m1/s1.
What are the key properties of methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate?
methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate has a molecular weight of 419.51 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluoro-3-methylphenyl)methylamino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]hexanoate is sourced from PubChem (CID 66755377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).