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

C25H34FN3O3 — CID 52945720

IUPAC(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide
SMILESCO[C@H](C[C@H](CCN1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O3/c1-32-24(21-7-9-23(26)10-8-21)19-22(25(30)27-31)12-14-29-17-15-28(16-18-29)13-11-20-5-3-2-4-6-20/h2-10,22,24,31H,11-19H2,1H3,(H,27,30)/t22-,24+/m0/s1
InChIKeyJIBIPYGNBCVWPR-LADGPHEKSA-N
MW443.56 g/mol
LogP3.28
Rot. Bonds11

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

(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide (PubChem CID 52945720) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide
PubChem CID52945720
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Name(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide
SMILESCO[C@H](C[C@H](CCN1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C25H34FN3O3/c1-32-24(21-7-9-23(26)10-8-21)19-22(25(30)27-31)12-14-29-17-15-28(16-18-29)13-11-20-5-3-2-4-6-20/h2-10,22,24,31H,11-19H2,1H3,(H,27,30)/t22-,24+/m0/s1
InChIKeyJIBIPYGNBCVWPR-LADGPHEKSA-N
XLogP3.28
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.28
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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Related Compounds

CID 54582019
CID 54582019
CID 25134297
CID 25134297
CID 54582020
CID 54582020
CID 57345502
CID 57345502
CID 72200759
CID 72200759
CID 25164605
CID 25164605
CID 52940940
CID 52940940
CID 52944453
CID 52944453
CID 52945702
CID 52945702
CID 52945792
CID 52945792
CID 52946540
CID 52946540
CID 52946921
CID 52946921

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide?
The IUPAC name of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide (CID 52945720) is (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide.
What is the SMILES notation for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide?
The canonical SMILES for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide is CO[C@H](C[C@H](CCN1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide?
The InChIKey is JIBIPYGNBCVWPR-LADGPHEKSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-32-24(21-7-9-23(26)10-8-21)19-22(25(30)27-31)12-14-29-17-15-28(16-18-29)13-11-20-5-3-2-4-6-20/h2-10,22,24,31H,11-19H2,1H3,(H,27,30)/t22-,24+/m0/s1.
What are the key properties of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide?
(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide has a molecular weight of 443.56 g/mol, XLogP of 3.28, 11 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-(2-phenylethyl)piperazin-1-yl]ethyl]butanamide is sourced from PubChem (CID 52945720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).