[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

C23H23ClN4O5 — CID 42524149

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H23ClN4O5/c1-14-7-15(2)12-27(11-14)20-6-4-16(8-21(20)28(31)32)23(30)33-13-22(29)26-19-9-18(24)5-3-17(19)10-25/h3-6,8-9,14-15H,7,11-13H2,1-2H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyDQLFXOBZBNXOCF-HUUCEWRRSA-N
MW470.91 g/mol
LogP4.40
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 42524149) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID42524149
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H23ClN4O5/c1-14-7-15(2)12-27(11-14)20-6-4-16(8-21(20)28(31)32)23(30)33-13-22(29)26-19-9-18(24)5-3-17(19)10-25/h3-6,8-9,14-15H,7,11-13H2,1-2H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyDQLFXOBZBNXOCF-HUUCEWRRSA-N
XLogP4.40
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate with MolForge

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 41093870
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23768505
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-(2-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376560
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 41039402
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010525
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate (CID 42524149) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is DQLFXOBZBNXOCF-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-14-7-15(2)12-27(11-14)20-6-4-16(8-21(20)28(31)32)23(30)33-13-22(29)26-19-9-18(24)5-3-17(19)10-25/h3-6,8-9,14-15H,7,11-13H2,1-2H3,(H,26,29)/t14-,15-/m1/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 470.91 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 42524149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).