cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C21H20Cl2N4O5 — CID 167295199

IUPACcis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20Cl2N4O5/c22-13-3-1-12(2-4-13)18-11-25(20(28)15-5-6-16(15)21(29)30)7-8-26(18)19-17(27(31)32)9-14(23)10-24-19/h1-4,9-10,15-16,18H,5-8,11H2,(H,29,30)/t15-,16+,18?/m0/s1
InChIKeyIPEHWMWQOLBZNB-SWQDIRLTSA-N
MW479.32 g/mol
LogP3.80
Rot. Bonds5

About cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid

cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 167295199) has the molecular formula C21H20Cl2N4O5 and a molecular weight of 479.32 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID167295199
Molecular FormulaC21H20Cl2N4O5
Molecular Weight479.32 g/mol
Exact Mass478.08
IUPAC Namecis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20Cl2N4O5/c22-13-3-1-12(2-4-13)18-11-25(20(28)15-5-6-16(15)21(29)30)7-8-26(18)19-17(27(31)32)9-14(23)10-24-19/h1-4,9-10,15-16,18H,5-8,11H2,(H,29,30)/t15-,16+,18?/m0/s1
InChIKeyIPEHWMWQOLBZNB-SWQDIRLTSA-N
XLogP3.80
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid 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

4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 166034022
cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 167295181
2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-N-methylacetamide
CID 166033993
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776578
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
methyl (3S,4S)-1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138653
5-chloro-3-nitro-2-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine
CID 119037474
5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine
CID 133480647
[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 97101938
methyl 4-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]benzoate
CID 166034032
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 167295199) is cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1.
What is the InChIKey of cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is IPEHWMWQOLBZNB-SWQDIRLTSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5/c22-13-3-1-12(2-4-13)18-11-25(20(28)15-5-6-16(15)21(29)30)7-8-26(18)19-17(27(31)32)9-14(23)10-24-19/h1-4,9-10,15-16,18H,5-8,11H2,(H,29,30)/t15-,16+,18?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 479.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167295199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).