(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide

C20H22ClF2NO3 — CID 122623218

IUPAC(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide
SMILESCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1C)c1ccc(F)cc1F
InChIInChI=1S/C20H22ClF2NO3/c1-3-27-19(11-20(25)24-26)17(16-7-6-15(22)10-18(16)23)9-13-4-5-14(21)8-12(13)2/h4-8,10,17,19,26H,3,9,11H2,1-2H3,(H,24,25)/t17-,19-/m1/s1
InChIKeyZYFHFOKKASPAOT-IEBWSBKVSA-N
MW397.85 g/mol
LogP4.55
Rot. Bonds8

About (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide

(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide (PubChem CID 122623218) has the molecular formula C20H22ClF2NO3 and a molecular weight of 397.85 g/mol. Its IUPAC name is (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide.

Molecular Properties

Compound Name(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide
PubChem CID122623218
Molecular FormulaC20H22ClF2NO3
Molecular Weight397.85 g/mol
Exact Mass397.13
IUPAC Name(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide
SMILESCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1C)c1ccc(F)cc1F
InChIInChI=1S/C20H22ClF2NO3/c1-3-27-19(11-20(25)24-26)17(16-7-6-15(22)10-18(16)23)9-13-4-5-14(21)8-12(13)2/h4-8,10,17,19,26H,3,9,11H2,1-2H3,(H,24,25)/t17-,19-/m1/s1
InChIKeyZYFHFOKKASPAOT-IEBWSBKVSA-N
XLogP4.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide?
The IUPAC name of (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide (CID 122623218) is (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide.
What is the SMILES notation for (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide?
The canonical SMILES for (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide is CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1C)c1ccc(F)cc1F.
What is the InChIKey of (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide?
The InChIKey is ZYFHFOKKASPAOT-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H22ClF2NO3/c1-3-27-19(11-20(25)24-26)17(16-7-6-15(22)10-18(16)23)9-13-4-5-14(21)8-12(13)2/h4-8,10,17,19,26H,3,9,11H2,1-2H3,(H,24,25)/t17-,19-/m1/s1.
What are the key properties of (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide?
(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide has a molecular weight of 397.85 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide is sourced from PubChem (CID 122623218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).