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

C20H25Cl2N5O — CID 168679116

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ncnc(Cl)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H25Cl2N5O/c1-14-11-27(18(12-28-14)10-15-2-4-16(21)5-3-15)17-6-8-26(9-7-17)20-24-13-23-19(22)25-20/h2-5,13-14,17-18H,6-12H2,1H3/t14-,18-/m0/s1
InChIKeyVUWXHBUKHNWYMX-KSSFIOAISA-N
MW422.36 g/mol
LogP3.48
Rot. Bonds4

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

(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine (PubChem CID 168679116) has the molecular formula C20H25Cl2N5O and a molecular weight of 422.36 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
PubChem CID168679116
Molecular FormulaC20H25Cl2N5O
Molecular Weight422.36 g/mol
Exact Mass421.14
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
SMILESC[C@H]1CN(C2CCN(c3ncnc(Cl)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H25Cl2N5O/c1-14-11-27(18(12-28-14)10-15-2-4-16(21)5-3-15)17-6-8-26(9-7-17)20-24-13-23-19(22)25-20/h2-5,13-14,17-18H,6-12H2,1H3/t14-,18-/m0/s1
InChIKeyVUWXHBUKHNWYMX-KSSFIOAISA-N
XLogP3.48
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.48
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]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine (CID 168679116) is (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-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-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine is C[C@H]1CN(C2CCN(c3ncnc(Cl)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
The InChIKey is VUWXHBUKHNWYMX-KSSFIOAISA-N. The full InChI is InChI=1S/C20H25Cl2N5O/c1-14-11-27(18(12-28-14)10-15-2-4-16(21)5-3-15)17-6-8-26(9-7-17)20-24-13-23-19(22)25-20/h2-5,13-14,17-18H,6-12H2,1H3/t14-,18-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine has a molecular weight of 422.36 g/mol, XLogP of 3.48, 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]-4-[1-(4-chloro-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 168679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).