(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine

C21H28ClN5O2 — CID 168679118

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
SMILESCOc1ncnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H28ClN5O2/c1-15-12-27(19(13-29-15)11-16-3-5-17(22)6-4-16)18-7-9-26(10-8-18)20-23-14-24-21(25-20)28-2/h3-6,14-15,18-19H,7-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyOWNSZYFWDWOJDW-KXBFYZLASA-N
MW417.94 g/mol
LogP2.83
Rot. Bonds5

About (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine

(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine (PubChem CID 168679118) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
PubChem CID168679118
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
SMILESCOc1ncnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H28ClN5O2/c1-15-12-27(19(13-29-15)11-16-3-5-17(22)6-4-16)18-7-9-26(10-8-18)20-23-14-24-21(25-20)28-2/h3-6,14-15,18-19H,7-13H2,1-2H3/t15-,19-/m0/s1
InChIKeyOWNSZYFWDWOJDW-KXBFYZLASA-N
XLogP2.83
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine (CID 168679118) is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine is COc1ncnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
The InChIKey is OWNSZYFWDWOJDW-KXBFYZLASA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-15-12-27(19(13-29-15)11-16-3-5-17(22)6-4-16)18-7-9-26(10-8-18)20-23-14-24-21(25-20)28-2/h3-6,14-15,18-19H,7-13H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine has a molecular weight of 417.94 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 168679118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).