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

C21H28ClN5O — CID 168679119

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine
SMILESCc1ncnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H28ClN5O/c1-15-12-27(20(13-28-15)11-17-3-5-18(22)6-4-17)19-7-9-26(10-8-19)21-24-14-23-16(2)25-21/h3-6,14-15,19-20H,7-13H2,1-2H3/t15-,20-/m0/s1
InChIKeyFYWBLBAMUQXULH-YWZLYKJASA-N
MW401.94 g/mol
LogP3.13
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine (PubChem CID 168679119) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine
PubChem CID168679119
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine
SMILESCc1ncnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H28ClN5O/c1-15-12-27(20(13-28-15)11-17-3-5-18(22)6-4-17)19-7-9-26(10-8-19)21-24-14-23-16(2)25-21/h3-6,14-15,19-20H,7-13H2,1-2H3/t15-,20-/m0/s1
InChIKeyFYWBLBAMUQXULH-YWZLYKJASA-N
XLogP3.13
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine (CID 168679119) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine is Cc1ncnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine?
The InChIKey is FYWBLBAMUQXULH-YWZLYKJASA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-15-12-27(20(13-28-15)11-17-3-5-18(22)6-4-17)19-7-9-26(10-8-19)21-24-14-23-16(2)25-21/h3-6,14-15,19-20H,7-13H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine has a molecular weight of 401.94 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(4-methyl-1,3,5-triazin-2-yl)piperidin-4-yl]morpholine is sourced from PubChem (CID 168679119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).