(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide

C19H19F3N4O4 — CID 45104921

IUPAC(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide
SMILESCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)N=[N+]=[N-])C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H19F3N4O4/c1-29-18(19(28)24-14-4-2-11(20)3-5-14)9-17(27)16(25-26-23)10-30-15-7-12(21)6-13(22)8-15/h2-8,16-18,27H,9-10H2,1H3,(H,24,28)/t16-,17-,18+/m0/s1
InChIKeyWNIJAIWUPAZJAA-OKZBNKHCSA-N
MW424.38 g/mol
LogP3.57
Rot. Bonds10

About (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide

(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide (PubChem CID 45104921) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide
PubChem CID45104921
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide
SMILESCO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)N=[N+]=[N-])C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H19F3N4O4/c1-29-18(19(28)24-14-4-2-11(20)3-5-14)9-17(27)16(25-26-23)10-30-15-7-12(21)6-13(22)8-15/h2-8,16-18,27H,9-10H2,1H3,(H,24,28)/t16-,17-,18+/m0/s1
InChIKeyWNIJAIWUPAZJAA-OKZBNKHCSA-N
XLogP3.57
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.57
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'}

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Related Compounds

(2S,3S,5R)-6-anilino-2-azido-1-(3,5-difluorophenoxy)-5-methoxyhexan-3-ol
CID 45112663
(2S,3S,5R)-2-azido-1-(3,5-difluorophenoxy)-5-methoxy-6-[(3-methoxyphenyl)methoxy]hexan-3-ol
CID 45112553
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2R)-2-(3,5-dimethylphenoxy)-N-(4-fluorophenyl)propanamide
CID 9173132
(2S)-2-(4-fluorophenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 99131421
2-(4-chlorophenoxy)-N-(4-fluorophenyl)butanamide
CID 53285318
1-(3,5-difluorophenoxy)-N-propylpropan-2-amine
CID 62784297
N-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethoxy]phenyl]acetamide
CID 34529749
2-chloro-N-(4-fluorophenyl)propanamide
CID 532266
(2S)-N-(3,5-difluorophenyl)-2-phenoxybutanamide
CID 7369079
N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3,5-diethoxybenzamide
CID 142843469
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide?
The IUPAC name of (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide (CID 45104921) is (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide.
What is the SMILES notation for (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide?
The canonical SMILES for (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide is CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)N=[N+]=[N-])C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide?
The InChIKey is WNIJAIWUPAZJAA-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-29-18(19(28)24-14-4-2-11(20)3-5-14)9-17(27)16(25-26-23)10-30-15-7-12(21)6-13(22)8-15/h2-8,16-18,27H,9-10H2,1H3,(H,24,28)/t16-,17-,18+/m0/s1.
What are the key properties of (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide?
(2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide has a molecular weight of 424.38 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-azido-6-(3,5-difluorophenoxy)-N-(4-fluorophenyl)-4-hydroxy-2-methoxyhexanamide is sourced from PubChem (CID 45104921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).