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

C22H27Cl2N3O — CID 168678956

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
InChIKeyGQUVGWGVUVRLTF-KKSFZXQISA-N
MW420.38 g/mol
LogP4.69
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine (PubChem CID 168678956) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
PubChem CID168678956
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
InChIKeyGQUVGWGVUVRLTF-KKSFZXQISA-N
XLogP4.69
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine (CID 168678956) is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine is C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
The InChIKey is GQUVGWGVUVRLTF-KKSFZXQISA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine has a molecular weight of 420.38 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 168678956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).