[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate

C24H26Cl2N4O5 — CID 130230135

IUPAC[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H26Cl2N4O5/c25-16-4-7-22(19(14-16)23(31)27-21-6-5-18(30(33)34)15-20(21)26)35-24(32)29-12-8-17(9-13-29)28-10-2-1-3-11-28/h4-7,14-15,17H,1-3,8-13H2,(H,27,31)
InChIKeyHINLIFMMBRFPJT-UHFFFAOYSA-N
MW521.40 g/mol
LogP5.60
Rot. Bonds5

About [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate

[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 130230135) has the molecular formula C24H26Cl2N4O5 and a molecular weight of 521.40 g/mol. Its IUPAC name is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID130230135
Molecular FormulaC24H26Cl2N4O5
Molecular Weight521.40 g/mol
Exact Mass520.13
IUPAC Name[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H26Cl2N4O5/c25-16-4-7-22(19(14-16)23(31)27-21-6-5-18(30(33)34)15-20(21)26)35-24(32)29-12-8-17(9-13-29)28-10-2-1-3-11-28/h4-7,14-15,17H,1-3,8-13H2,(H,27,31)
InChIKeyHINLIFMMBRFPJT-UHFFFAOYSA-N
XLogP5.60
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.60
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'}

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Related Compounds

[4-chloro-2-[(2-methoxy-4-nitrophenyl)carbamoyl]phenyl] piperazine-1-carboxylate
CID 163370552
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[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 3976905
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CID 71312570
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
N-(2,4-dichlorophenyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 126058566
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 130230135) is [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1OC(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is HINLIFMMBRFPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O5/c25-16-4-7-22(19(14-16)23(31)27-21-6-5-18(30(33)34)15-20(21)26)35-24(32)29-12-8-17(9-13-29)28-10-2-1-3-11-28/h4-7,14-15,17H,1-3,8-13H2,(H,27,31).
What are the key properties of [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 521.40 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 130230135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).