N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide

C26H22Cl3N3O — CID 58956961

IUPACN-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(C(=O)NCC2CCC(c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H22Cl3N3O/c1-30-21-8-3-18(4-9-21)26(33)31-15-17-2-13-25(23-12-7-20(28)14-24(23)29)32(16-17)22-10-5-19(27)6-11-22/h3-12,14,17,25H,2,13,15-16H2,(H,31,33)
InChIKeyCBIIKKKYDULWBP-UHFFFAOYSA-N
MW498.84 g/mol
LogP7.59
Rot. Bonds5

About N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide

N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide (PubChem CID 58956961) has the molecular formula C26H22Cl3N3O and a molecular weight of 498.84 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide
PubChem CID58956961
Molecular FormulaC26H22Cl3N3O
Molecular Weight498.84 g/mol
Exact Mass497.08
IUPAC NameN-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(C(=O)NCC2CCC(c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H22Cl3N3O/c1-30-21-8-3-18(4-9-21)26(33)31-15-17-2-13-25(23-12-7-20(28)14-24(23)29)32(16-17)22-10-5-19(27)6-11-22/h3-12,14,17,25H,2,13,15-16H2,(H,31,33)
InChIKeyCBIIKKKYDULWBP-UHFFFAOYSA-N
XLogP7.59
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide (CID 58956961) is N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide is [C-]#[N+]c1ccc(C(=O)NCC2CCC(c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide?
The InChIKey is CBIIKKKYDULWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O/c1-30-21-8-3-18(4-9-21)26(33)31-15-17-2-13-25(23-12-7-20(28)14-24(23)29)32(16-17)22-10-5-19(27)6-11-22/h3-12,14,17,25H,2,13,15-16H2,(H,31,33).
What are the key properties of N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide?
N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide has a molecular weight of 498.84 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide is sourced from PubChem (CID 58956961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).