(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide

C22H28F2N2O3 — CID 54582019

IUPAC(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide
SMILESCO[C@H](CC(CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18?,21-/m1/s1
InChIKeySZPWYHRMRFNOHH-BDPMCISCSA-N
MW406.47 g/mol
LogP4.12
Rot. Bonds12

About (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide

(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide (PubChem CID 54582019) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide
PubChem CID54582019
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Name(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide
SMILESCO[C@H](CC(CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18?,21-/m1/s1
InChIKeySZPWYHRMRFNOHH-BDPMCISCSA-N
XLogP4.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.12
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

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CID 52945720
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CID 52945792
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide?
The IUPAC name of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide (CID 54582019) is (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide.
What is the SMILES notation for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide?
The canonical SMILES for (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide is CO[C@H](CC(CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide?
The InChIKey is SZPWYHRMRFNOHH-BDPMCISCSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18?,21-/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide?
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide has a molecular weight of 406.47 g/mol, XLogP of 4.12, 12 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]-6-[(4-fluorophenyl)methylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 54582019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).