(3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one

C24H31F2NO2 — CID 59568858

IUPAC(3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one
SMILESCO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C24H31F2NO2/c1-17-14-19(7-12-23(17)26)16-27-13-5-4-6-21(18(2)28)15-24(29-3)20-8-10-22(25)11-9-20/h7-12,14,21,24,27H,4-6,13,15-16H2,1-3H3/t21-,24+/m0/s1
InChIKeyXDEJZYHJTFRIPY-XUZZJYLKSA-N
MW403.51 g/mol
LogP5.52
Rot. Bonds12

About (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one

(3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one (PubChem CID 59568858) has the molecular formula C24H31F2NO2 and a molecular weight of 403.51 g/mol. Its IUPAC name is (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one.

Molecular Properties

Compound Name(3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one
PubChem CID59568858
Molecular FormulaC24H31F2NO2
Molecular Weight403.51 g/mol
Exact Mass403.23
IUPAC Name(3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one
SMILESCO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(C)=O)c1ccc(F)cc1
InChIInChI=1S/C24H31F2NO2/c1-17-14-19(7-12-23(17)26)16-27-13-5-4-6-21(18(2)28)15-24(29-3)20-8-10-22(25)11-9-20/h7-12,14,21,24,27H,4-6,13,15-16H2,1-3H3/t21-,24+/m0/s1
InChIKeyXDEJZYHJTFRIPY-XUZZJYLKSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2s)-6-[(4-Fluorobenzyl)amino]-2-[(2r)-2-(4-Fluorophenyl)-2-Methoxyethyl]-N-Hydroxyhexanamide
CID 54582019
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-7-methylazepan-2-one
CID 11983278
(5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)azepan-2-one
CID 44412207
(4R,5S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)azepan-2-one
CID 44412225
(3R,5S,6S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-3-methylazepan-2-one
CID 44412445
(S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyethyl)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 54582020
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345502
[(5S,7R)-7-(4-fluorophenyl)-5-(hydroxycarbamoyl)-7-methoxyheptyl]-[(4-fluorophenyl)methyl]azanium
CID 72200759
(S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyhexanamide
CID 25164605
(s)-6-(4-Fluoro-3-methylbenzylamino)-2-((r)-2-(4-fluorophenyl)-2-methoxyethyl)-n-hydroxyhexanamide
CID 54579980
(S)-6-(4-fluoro-3-methylbenzylamino)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyethyl)-N-hydroxyhexanamide
CID 54580455
(S)-7-(4-fluorophenethylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyheptanamide
CID 54584002

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one?
The IUPAC name of (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one (CID 59568858) is (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one.
What is the SMILES notation for (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one?
The canonical SMILES for (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one is CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(C)=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one?
The InChIKey is XDEJZYHJTFRIPY-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H31F2NO2/c1-17-14-19(7-12-23(17)26)16-27-13-5-4-6-21(18(2)28)15-24(29-3)20-8-10-22(25)11-9-20/h7-12,14,21,24,27H,4-6,13,15-16H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one?
(3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one has a molecular weight of 403.51 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[(4-fluoro-3-methylphenyl)methylamino]-3-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]heptan-2-one is sourced from PubChem (CID 59568858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).