(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine

C22H27BrClN3O — CID 168679103

IUPAC(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ccnc(Br)c3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H27BrClN3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(24)5-3-17)19-7-10-26(11-8-19)20-6-9-25-22(23)13-20/h2-6,9,13,16,19,21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
InChIKeyXKOHFKDLEGRIDZ-KKSFZXQISA-N
MW464.84 g/mol
LogP4.80
Rot. Bonds4

About (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine

(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine (PubChem CID 168679103) has the molecular formula C22H27BrClN3O and a molecular weight of 464.84 g/mol. Its IUPAC name is (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
PubChem CID168679103
Molecular FormulaC22H27BrClN3O
Molecular Weight464.84 g/mol
Exact Mass463.10
IUPAC Name(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ccnc(Br)c3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H27BrClN3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(24)5-3-17)19-7-10-26(11-8-19)20-6-9-25-22(23)13-20/h2-6,9,13,16,19,21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
InChIKeyXKOHFKDLEGRIDZ-KKSFZXQISA-N
XLogP4.80
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine with MolForge

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Related Compounds

2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
CID 168679072
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 168678970
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390
5-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157057863
5-[4-[(2R,5R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159429680
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-(1-imidazo[1,2-a]pyridin-5-ylpiperidin-4-yl)-2-methylmorpholine
CID 168679104
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]morpholine
CID 168679082
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
CID 168679118
(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023
(2S,5S)-5-[2-(4-chlorophenyl)ethyl]-2-methyl-4-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]morpholine
CID 170199017
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
1-[[5-[(4-chlorophenyl)methyl]-4-(1-pyrimidin-2-ylpiperidin-4-yl)morpholin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170198016

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine?
The IUPAC name of (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine (CID 168679103) is (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine.
What is the SMILES notation for (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine?
The canonical SMILES for (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine is C[C@H]1CN(C2CCN(c3ccnc(Br)c3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine?
The InChIKey is XKOHFKDLEGRIDZ-KKSFZXQISA-N. The full InChI is InChI=1S/C22H27BrClN3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(24)5-3-17)19-7-10-26(11-8-19)20-6-9-25-22(23)13-20/h2-6,9,13,16,19,21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1.
What are the key properties of (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine?
(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine has a molecular weight of 464.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine is sourced from PubChem (CID 168679103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).