(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide

C21H24ClF2NO3 — CID 122623285

IUPAC(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide
SMILESCCCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C21H24ClF2NO3/c1-2-3-10-28-20(13-21(26)25-27)18(11-14-4-6-15(22)7-5-14)17-9-8-16(23)12-19(17)24/h4-9,12,18,20,27H,2-3,10-11,13H2,1H3,(H,25,26)/t18-,20-/m1/s1
InChIKeyUPBVLBQJFCONOV-UYAOXDASSA-N
MW411.88 g/mol
LogP5.03
Rot. Bonds10

About (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide

(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide (PubChem CID 122623285) has the molecular formula C21H24ClF2NO3 and a molecular weight of 411.88 g/mol. Its IUPAC name is (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide.

Molecular Properties

Compound Name(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide
PubChem CID122623285
Molecular FormulaC21H24ClF2NO3
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide
SMILESCCCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F
InChIInChI=1S/C21H24ClF2NO3/c1-2-3-10-28-20(13-21(26)25-27)18(11-14-4-6-15(22)7-5-14)17-9-8-16(23)12-19(17)24/h4-9,12,18,20,27H,2-3,10-11,13H2,1H3,(H,25,26)/t18-,20-/m1/s1
InChIKeyUPBVLBQJFCONOV-UYAOXDASSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.88
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-[4-(3-Chloro-4-fluorophenyl)phenyl]-3-methoxypropanamide
CID 68869456
3-(4-Chlorophenyl)-2-(3-fluorophenyl)-3-methoxybutanamide
CID 90706905
3-(4-Chlorophenyl)-2-(3-fluorophenyl)-4-methoxybutanamide
CID 91419163
(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)-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxy-3-(3-hydroxypropoxy)pentanamide
CID 122623255
(3R,4R)-3-ethoxy-5-(4-ethylphenyl)-4-(4-fluorophenyl)-N-hydroxypentanamide
CID 122623257
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide?
The IUPAC name of (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide (CID 122623285) is (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide.
What is the SMILES notation for (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide?
The canonical SMILES for (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide is CCCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1F.
What is the InChIKey of (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide?
The InChIKey is UPBVLBQJFCONOV-UYAOXDASSA-N. The full InChI is InChI=1S/C21H24ClF2NO3/c1-2-3-10-28-20(13-21(26)25-27)18(11-14-4-6-15(22)7-5-14)17-9-8-16(23)12-19(17)24/h4-9,12,18,20,27H,2-3,10-11,13H2,1H3,(H,25,26)/t18-,20-/m1/s1.
What are the key properties of (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide?
(3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide has a molecular weight of 411.88 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-butoxy-5-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-hydroxypentanamide is sourced from PubChem (CID 122623285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).