4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile

C21H25ClN6O — CID 168679120

IUPAC4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile
SMILESC[C@H]1CN(C2CCN(c3ncnc(C#N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H25ClN6O/c1-15-12-28(19(13-29-15)10-16-2-4-17(22)5-3-16)18-6-8-27(9-7-18)21-25-14-24-20(11-23)26-21/h2-5,14-15,18-19H,6-10,12-13H2,1H3/t15-,19-/m0/s1
InChIKeyWAWWPTQVKJRPEC-KXBFYZLASA-N
MW412.93 g/mol
LogP2.70
Rot. Bonds4

About 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile

4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile (PubChem CID 168679120) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile
PubChem CID168679120
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile
SMILESC[C@H]1CN(C2CCN(c3ncnc(C#N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C21H25ClN6O/c1-15-12-28(19(13-29-15)10-16-2-4-17(22)5-3-16)18-6-8-27(9-7-18)21-25-14-24-20(11-23)26-21/h2-5,14-15,18-19H,6-10,12-13H2,1H3/t15-,19-/m0/s1
InChIKeyWAWWPTQVKJRPEC-KXBFYZLASA-N
XLogP2.70
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile (CID 168679120) is 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile is C[C@H]1CN(C2CCN(c3ncnc(C#N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile?
The InChIKey is WAWWPTQVKJRPEC-KXBFYZLASA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-15-12-28(19(13-29-15)10-16-2-4-17(22)5-3-16)18-6-8-27(9-7-18)21-25-14-24-20(11-23)26-21/h2-5,14-15,18-19H,6-10,12-13H2,1H3/t15-,19-/m0/s1.
What are the key properties of 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile?
4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile has a molecular weight of 412.93 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 168679120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).