(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide

C23H30F2N2O3 — CID 54586877

IUPAC(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide
SMILESCO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H30F2N2O3/c1-30-22(18-8-12-21(25)13-9-18)15-19(23(28)27-29)5-3-2-4-14-26-16-17-6-10-20(24)11-7-17/h6-13,19,22,26,29H,2-5,14-16H2,1H3,(H,27,28)/t19-,22+/m0/s1
InChIKeyFAGGXJIQQFFJPS-SIKLNZKXSA-N
MW420.50 g/mol
LogP4.51
Rot. Bonds13

About (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide

(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide (PubChem CID 54586877) has the molecular formula C23H30F2N2O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide
PubChem CID54586877
Molecular FormulaC23H30F2N2O3
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide
SMILESCO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H30F2N2O3/c1-30-22(18-8-12-21(25)13-9-18)15-19(23(28)27-29)5-3-2-4-14-26-16-17-6-10-20(24)11-7-17/h6-13,19,22,26,29H,2-5,14-16H2,1H3,(H,27,28)/t19-,22+/m0/s1
InChIKeyFAGGXJIQQFFJPS-SIKLNZKXSA-N
XLogP4.51
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
(2s,4r)-2-(2-{[3-(4-Fluoro-3-Methylphenyl)propyl](Methyl)amino}ethyl)-4-(4-Fluorophenyl)-N-Hydroxy-4-Methoxybutanamide
CID 25134297
(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
(2S)-6-(N-ethyl-4-fluoroanilino)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
CID 168273827
(S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyhexanamide
CID 25164605
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(pyrrolidin-1-yl)ethyl)butanamide
CID 52940940
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(4-phenethylpiperazin-1-yl)ethyl)butanamide
CID 52945720
(2s,4r)-2-(2-(Dimethylamino)ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
CID 52945792
(2s,4r)-2-(2-(4-Benzylpiperazin-1-yl)ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
CID 52946540
(2S,4R)-2-[2-[[4-(4-fluoro-3-methylphenyl)phenyl]methyl-methylamino]ethyl]-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
CID 52946940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide?
The IUPAC name of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide (CID 54586877) is (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide.
What is the SMILES notation for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide?
The canonical SMILES for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide is CO[C@H](C[C@H](CCCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide?
The InChIKey is FAGGXJIQQFFJPS-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H30F2N2O3/c1-30-22(18-8-12-21(25)13-9-18)15-19(23(28)27-29)5-3-2-4-14-26-16-17-6-10-20(24)11-7-17/h6-13,19,22,26,29H,2-5,14-16H2,1H3,(H,27,28)/t19-,22+/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide?
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide has a molecular weight of 420.50 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-7-[(4-fluorophenyl)methylamino]-N-hydroxyheptanamide is sourced from PubChem (CID 54586877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).