(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

C25H31ClFN3O5 — CID 58487950

IUPAC(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C25H31ClFN3O5/c1-2-35-19-9-6-17(7-10-19)4-3-5-20(23(31)24(32)28-34)25(33)30-14-12-29(13-15-30)22-11-8-18(26)16-21(22)27/h6-11,16,20,23,31,34H,2-5,12-15H2,1H3,(H,28,32)/t20-,23+/m1/s1
InChIKeyHBQDYWDMQPWOPA-OFNKIYASSA-N
MW507.99 g/mol
LogP3.03
Rot. Bonds10

About (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide

(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (PubChem CID 58487950) has the molecular formula C25H31ClFN3O5 and a molecular weight of 507.99 g/mol. Its IUPAC name is (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
PubChem CID58487950
Molecular FormulaC25H31ClFN3O5
Molecular Weight507.99 g/mol
Exact Mass507.19
IUPAC Name(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
SMILESCCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)[C@H](O)C(=O)NO)cc1
InChIInChI=1S/C25H31ClFN3O5/c1-2-35-19-9-6-17(7-10-19)4-3-5-20(23(31)24(32)28-34)25(33)30-14-12-29(13-15-30)22-11-8-18(26)16-21(22)27/h6-11,16,20,23,31,34H,2-5,12-15H2,1H3,(H,28,32)/t20-,23+/m1/s1
InChIKeyHBQDYWDMQPWOPA-OFNKIYASSA-N
XLogP3.03
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 87360001
(2S,3R)-3-[4-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11685000
(2S,3R)-3-(4-benzylpiperazine-1-carbonyl)-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11547288
(2S,3R)-3-[4-[acetyl(methyl)amino]piperidine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11662365
tert-butyl (2S)-4-[(2R)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]pentanoyl]-2-methylpiperazine-1-carboxylate
CID 11641727
(2S,3R)-3-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 11569264
(2S,3R)-6-(4-ethoxyphenyl)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]hexanal
CID 89012665
6-(4-ethoxyphenyl)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfinylpiperazine-1-carbonyl]hexanamide
CID 143006270
(2R)-1-(4-benzylpiperidin-1-yl)-5-(4-ethoxyphenyl)-2-[(1S)-1-hydroxy-2-(hydroxyamino)oxyethyl]pentan-1-one
CID 70833409
(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
CID 89012877
(2S,3S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87404400
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The IUPAC name of (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide (CID 58487950) is (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide.
What is the SMILES notation for (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The canonical SMILES for (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is CCOc1ccc(CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3F)CC2)[C@H](O)C(=O)NO)cc1.
What is the InChIKey of (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
The InChIKey is HBQDYWDMQPWOPA-OFNKIYASSA-N. The full InChI is InChI=1S/C25H31ClFN3O5/c1-2-35-19-9-6-17(7-10-19)4-3-5-20(23(31)24(32)28-34)25(33)30-14-12-29(13-15-30)22-11-8-18(26)16-21(22)27/h6-11,16,20,23,31,34H,2-5,12-15H2,1H3,(H,28,32)/t20-,23+/m1/s1.
What are the key properties of (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide?
(2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide has a molecular weight of 507.99 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-(4-chloro-2-fluorophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide is sourced from PubChem (CID 58487950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).