(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol

C19H22F2N4O3 — CID 45112663

IUPAC(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol
SMILESCO[C@@H](CNc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)N=[N+]=[N-]
InChIInChI=1S/C19H22F2N4O3/c1-27-17(11-23-15-5-3-2-4-6-15)10-19(26)18(24-25-22)12-28-16-8-13(20)7-14(21)9-16/h2-9,17-19,23,26H,10-12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyBPYRHZQTYCJYPM-QYZOEREBSA-N
MW392.41 g/mol
LogP3.90
Rot. Bonds11

About (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol

(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol (PubChem CID 45112663) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol
PubChem CID45112663
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol
SMILESCO[C@@H](CNc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)N=[N+]=[N-]
InChIInChI=1S/C19H22F2N4O3/c1-27-17(11-23-15-5-3-2-4-6-15)10-19(26)18(24-25-22)12-28-16-8-13(20)7-14(21)9-16/h2-9,17-19,23,26H,10-12H2,1H3/t17-,18+,19+/m1/s1
InChIKeyBPYRHZQTYCJYPM-QYZOEREBSA-N
XLogP3.90
TPSA99.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol with MolForge

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Related Compounds

(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol
CID 45112553
(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide
CID 45104921
1-(3,5-difluoroanilino)-3-phenoxypropan-2-ol
CID 60901856
(5S)-6-(3,5-difluorophenoxy)-1-N-(4-fluorophenyl)-2-methoxy-4-[(4-methoxyphenyl)methoxy]hexane-1,5-diamine
CID 143972905
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
[(2S,3R,4R,5S)-2,5-diazido-3,4-bis(2-methoxyethoxymethoxy)-6-phenoxyhexoxy]benzene
CID 10721595
O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate
CID 139714747
1-(3-ethylphenoxy)-3-(4-fluoroanilino)propan-2-ol
CID 60898710
2-(3,5-difluorophenoxy)-1-(4-methoxyphenyl)ethanol
CID 62783768
1-(3,5-difluorophenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 113317787

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol?
The IUPAC name of (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol (CID 45112663) is (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol.
What is the SMILES notation for (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol?
The canonical SMILES for (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol is CO[C@@H](CNc1ccccc1)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)N=[N+]=[N-].
What is the InChIKey of (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol?
The InChIKey is BPYRHZQTYCJYPM-QYZOEREBSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-27-17(11-23-15-5-3-2-4-6-15)10-19(26)18(24-25-22)12-28-16-8-13(20)7-14(21)9-16/h2-9,17-19,23,26H,10-12H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol?
(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol has a molecular weight of 392.41 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol is sourced from PubChem (CID 45112663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).