(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C18H26FN3O4 — CID 87404400

IUPAC(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H](O)C(=O)NO
InChIInChI=1S/C18H26FN3O4/c1-12(2)11-15(16(23)17(24)20-26)18(25)22-9-7-21(8-10-22)14-5-3-13(19)4-6-14/h3-6,12,15-16,23,26H,7-11H2,1-2H3,(H,20,24)/t15-,16-/m0/s1
InChIKeyQORMEULMZBGBNQ-HOTGVXAUSA-N
MW367.42 g/mol
LogP1.00
Rot. Bonds6

About (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 87404400) has the molecular formula C18H26FN3O4 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID87404400
Molecular FormulaC18H26FN3O4
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H](O)C(=O)NO
InChIInChI=1S/C18H26FN3O4/c1-12(2)11-15(16(23)17(24)20-26)18(25)22-9-7-21(8-10-22)14-5-3-13(19)4-6-14/h3-6,12,15-16,23,26H,7-11H2,1-2H3,(H,20,24)/t15-,16-/m0/s1
InChIKeyQORMEULMZBGBNQ-HOTGVXAUSA-N
XLogP1.00
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618816
(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11523743
(2R,3S)-3-[4-(4-fluorophenyl)-3,6-dihydroxy-2H-pyridine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 142687581
(2S,3S)-3-[(2R)-4-(4-chlorophenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618194
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
(2R,3S)-N,2-dihydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]oxy-5-methylhexanamide
CID 141342392
ethane;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylhydrazinyl)ethanone
CID 142843333
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 87404400) is (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is QORMEULMZBGBNQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26FN3O4/c1-12(2)11-15(16(23)17(24)20-26)18(25)22-9-7-21(8-10-22)14-5-3-13(19)4-6-14/h3-6,12,15-16,23,26H,7-11H2,1-2H3,(H,20,24)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 367.42 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 87404400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).