(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

C23H30FN3O3 — CID 52946921

IUPAC(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
SMILESCO[C@H](CC(CCN1CCN(c2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O3/c1-30-22(18-7-9-20(24)10-8-18)17-19(23(28)25-29)11-12-26-13-15-27(16-14-26)21-5-3-2-4-6-21/h2-10,19,22,29H,11-17H2,1H3,(H,25,28)/t19?,22-/m1/s1
InChIKeyZZNBKKHTPFWBIA-AVKWCDSFSA-N
MW415.51 g/mol
LogP3.24
Rot. Bonds9

About (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide (PubChem CID 52946921) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
PubChem CID52946921
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
SMILESCO[C@H](CC(CCN1CCN(c2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O3/c1-30-22(18-7-9-20(24)10-8-18)17-19(23(28)25-29)11-12-26-13-15-27(16-14-26)21-5-3-2-4-6-21/h2-10,19,22,29H,11-17H2,1H3,(H,25,28)/t19?,22-/m1/s1
InChIKeyZZNBKKHTPFWBIA-AVKWCDSFSA-N
XLogP3.24
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The IUPAC name of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide (CID 52946921) is (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide.
What is the SMILES notation for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The canonical SMILES for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide is CO[C@H](CC(CCN1CCN(c2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
The InChIKey is ZZNBKKHTPFWBIA-AVKWCDSFSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-30-22(18-7-9-20(24)10-8-18)17-19(23(28)25-29)11-12-26-13-15-27(16-14-26)21-5-3-2-4-6-21/h2-10,19,22,29H,11-17H2,1H3,(H,25,28)/t19?,22-/m1/s1.
What are the key properties of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide?
(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide has a molecular weight of 415.51 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide is sourced from PubChem (CID 52946921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).