(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide

C20H22ClF2NO4 — CID 122623255

IUPAC(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide
SMILESO=C(C[C@@H](OCCCO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F)NO
InChIInChI=1S/C20H22ClF2NO4/c21-14-4-2-13(3-5-14)10-17(16-7-6-15(22)11-18(16)23)19(12-20(26)24-27)28-9-1-8-25/h2-7,11,17,19,25,27H,1,8-10,12H2,(H,24,26)/t17-,19-/m1/s1
InChIKeyXMMVYVKVHRKMAG-IEBWSBKVSA-N
MW413.85 g/mol
LogP3.61
Rot. Bonds10

About (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide

(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide (PubChem CID 122623255) has the molecular formula C20H22ClF2NO4 and a molecular weight of 413.85 g/mol. Its IUPAC name is (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide.

Molecular Properties

Compound Name(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide
PubChem CID122623255
Molecular FormulaC20H22ClF2NO4
Molecular Weight413.85 g/mol
Exact Mass413.12
IUPAC Name(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide
SMILESO=C(C[C@@H](OCCCO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F)NO
InChIInChI=1S/C20H22ClF2NO4/c21-14-4-2-13(3-5-14)10-17(16-7-6-15(22)11-18(16)23)19(12-20(26)24-27)28-9-1-8-25/h2-7,11,17,19,25,27H,1,8-10,12H2,(H,24,26)/t17-,19-/m1/s1
InChIKeyXMMVYVKVHRKMAG-IEBWSBKVSA-N
XLogP3.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.85
LogP ≤ 53.61
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

3-(2,4-dichlorophenyl)-5-[2-(4-fluorophenyl)ethoxy]-N-hydroxypentanamide
CID 73669632
(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide
CID 122623218
(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-hydroxypentanamide
CID 122623220
(3R,4R)-3-ethoxy-4-(4-fluorophenyl)-N-hydroxy-5-phenylpentanamide
CID 122623232
(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide
CID 122623285
(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-3-ethoxy-N-oxidopentanamide
CID 122623300
(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)-N-hydroxy-3-methoxypentanamide
CID 122623304
(3R,4R)-5-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)-3-methoxy-N-oxidopentanamide
CID 122623307
(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-methoxypentanamide
CID 122623311
(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-3-methoxy-N-oxidopentanamide
CID 122623313
(3R,4R)-5-(4-chlorophenyl)-N-hydroxy-3-methoxy-4-(3,4,5-trifluorophenyl)pentanamide
CID 122623321
3-[(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-1-(hydroxyamino)-1-oxopentan-3-yl]oxypropanoic acid
CID 122623325

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide?
The IUPAC name of (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide (CID 122623255) is (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide.
What is the SMILES notation for (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide?
The canonical SMILES for (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide is O=C(C[C@@H](OCCCO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F)NO.
What is the InChIKey of (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide?
The InChIKey is XMMVYVKVHRKMAG-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H22ClF2NO4/c21-14-4-2-13(3-5-14)10-17(16-7-6-15(22)11-18(16)23)19(12-20(26)24-27)28-9-1-8-25/h2-7,11,17,19,25,27H,1,8-10,12H2,(H,24,26)/t17-,19-/m1/s1.
What are the key properties of (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide?
(3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide has a molecular weight of 413.85 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide is sourced from PubChem (CID 122623255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).