1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine

C22H22BrClN4 — CID 56676126

IUPAC1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine
SMILESClc1ccc(C(NC2CCN(c3ccc(Br)cn3)CC2)c2cccnc2)cc1
InChIInChI=1S/C22H22BrClN4/c23-18-5-8-21(26-15-18)28-12-9-20(10-13-28)27-22(17-2-1-11-25-14-17)16-3-6-19(24)7-4-16/h1-8,11,14-15,20,22,27H,9-10,12-13H2
InChIKeyJTSZUCKPWFMOCZ-UHFFFAOYSA-N
MW457.80 g/mol
LogP5.24
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine

1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine (PubChem CID 56676126) has the molecular formula C22H22BrClN4 and a molecular weight of 457.80 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine
PubChem CID56676126
Molecular FormulaC22H22BrClN4
Molecular Weight457.80 g/mol
Exact Mass456.07
IUPAC Name1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine
SMILESClc1ccc(C(NC2CCN(c3ccc(Br)cn3)CC2)c2cccnc2)cc1
InChIInChI=1S/C22H22BrClN4/c23-18-5-8-21(26-15-18)28-12-9-20(10-13-28)27-22(17-2-1-11-25-14-17)16-3-6-19(24)7-4-16/h1-8,11,14-15,20,22,27H,9-10,12-13H2
InChIKeyJTSZUCKPWFMOCZ-UHFFFAOYSA-N
XLogP5.24
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.80
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine (CID 56676126) is 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine is Clc1ccc(C(NC2CCN(c3ccc(Br)cn3)CC2)c2cccnc2)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
The InChIKey is JTSZUCKPWFMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4/c23-18-5-8-21(26-15-18)28-12-9-20(10-13-28)27-22(17-2-1-11-25-14-17)16-3-6-19(24)7-4-16/h1-8,11,14-15,20,22,27H,9-10,12-13H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine has a molecular weight of 457.80 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-N-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-amine is sourced from PubChem (CID 56676126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).