N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide

C25H28ClN3O3 — CID 142490375

IUPACN-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N[C@@H]2C[C@H](N3CCN(c4ccc(Cl)cc4)CC3=O)C3CC32)cc1
InChIInChI=1S/C25H28ClN3O3/c1-16-2-8-19(9-3-16)32-15-24(30)27-22-13-23(21-12-20(21)22)29-11-10-28(14-25(29)31)18-6-4-17(26)5-7-18/h2-9,20-23H,10-15H2,1H3,(H,27,30)/t20?,21?,22-,23+/m1/s1
InChIKeySLNSMYGGZRERJV-HDJSHQJTSA-N
MW453.97 g/mol
LogP3.27
Rot. Bonds6

About N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide

N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide (PubChem CID 142490375) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide
PubChem CID142490375
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC NameN-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N[C@@H]2C[C@H](N3CCN(c4ccc(Cl)cc4)CC3=O)C3CC32)cc1
InChIInChI=1S/C25H28ClN3O3/c1-16-2-8-19(9-3-16)32-15-24(30)27-22-13-23(21-12-20(21)22)29-11-10-28(14-25(29)31)18-6-4-17(26)5-7-18/h2-9,20-23H,10-15H2,1H3,(H,27,30)/t20?,21?,22-,23+/m1/s1
InChIKeySLNSMYGGZRERJV-HDJSHQJTSA-N
XLogP3.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-(dimethylamino)acetamide
CID 142513696
N-[(2S,4R)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-propoxyacetamide
CID 137399683
N-[(2R,4S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 137400264
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
2-(4-methylphenoxy)-N-[(1S,2S)-2-[[2-(4-methylphenoxy)acetyl]amino]cyclohexyl]acetamide
CID 1012632
tert-butyl N-[2-[[(2S)-4-[[2-(4-chlorophenoxy)acetyl]amino]-2-bicyclo[3.1.0]hexanyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)carbamate
CID 137399033
methyl 1-[3-(4-chlorophenoxy)propyl]-4-[[2-(4-methylphenoxy)acetyl]amino]piperidine-2-carboxylate
CID 145414785
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)acetamide
CID 18555875
2-(4-chlorophenoxy)-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]acetamide
CID 108554355
2-(4-chlorophenoxy)-N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7547833
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
N-(4-chlorophenyl)-2-[4-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenoxy]acetamide
CID 168510419

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide (CID 142490375) is N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)N[C@@H]2C[C@H](N3CCN(c4ccc(Cl)cc4)CC3=O)C3CC32)cc1.
What is the InChIKey of N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is SLNSMYGGZRERJV-HDJSHQJTSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-16-2-8-19(9-3-16)32-15-24(30)27-22-13-23(21-12-20(21)22)29-11-10-28(14-25(29)31)18-6-4-17(26)5-7-18/h2-9,20-23H,10-15H2,1H3,(H,27,30)/t20?,21?,22-,23+/m1/s1.
What are the key properties of N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide?
N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 453.97 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-4-[4-(4-chlorophenyl)-2-oxopiperazin-1-yl]-2-bicyclo[3.1.0]hexanyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 142490375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).