N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide

C24H23Cl2N3O2 — CID 57396516

IUPACN-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C24H23Cl2N3O2/c1-28(14-17-6-3-2-4-7-17)24(30)29-15-20(16-29)31-22(18-9-11-19(25)12-10-18)21-8-5-13-27-23(21)26/h2-13,20,22H,14-16H2,1H3/t22-/m0/s1
InChIKeyUQMBLWHHTBIECZ-QFIPXVFZSA-N
MW456.37 g/mol
LogP5.43
Rot. Bonds6

About N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide

N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide (PubChem CID 57396516) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide
PubChem CID57396516
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC NameN-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C24H23Cl2N3O2/c1-28(14-17-6-3-2-4-7-17)24(30)29-15-20(16-29)31-22(18-9-11-19(25)12-10-18)21-8-5-13-27-23(21)26/h2-13,20,22H,14-16H2,1H3/t22-/m0/s1
InChIKeyUQMBLWHHTBIECZ-QFIPXVFZSA-N
XLogP5.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide?
The IUPAC name of N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide (CID 57396516) is N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide?
The canonical SMILES for N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide is CN(Cc1ccccc1)C(=O)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide?
The InChIKey is UQMBLWHHTBIECZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-28(14-17-6-3-2-4-7-17)24(30)29-15-20(16-29)31-22(18-9-11-19(25)12-10-18)21-8-5-13-27-23(21)26/h2-13,20,22H,14-16H2,1H3/t22-/m0/s1.
What are the key properties of N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide?
N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide has a molecular weight of 456.37 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(S)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 57396516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).