3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride

C20H29Cl3F2N6O — CID 155765999

About 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride

3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride (PubChem CID 155765999) has the molecular formula C20H29Cl3F2N6O and a molecular weight of 513.85 g/mol. Its IUPAC name is 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
• PubChem CID: 155765999
• Molecular Formula: C20H29Cl3F2N6O
• Molecular Weight: 513.85 g/mol
• Exact Mass: 512.14
• IUPAC Name: 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
• SMILES: CC(F)(F)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.Cl.Cl
• InChI: InChI=1S/C20H27ClF2N6O.2ClH/c1-20(22,23)17-11-29(16(12-30-17)10-13-2-4-14(21)5-3-13)15-6-8-28(9-7-15)19-25-18(24)26-27-19;;/h2-5,15-17H,6-12H2,1H3,(H3,24,25,26,27);2*1H/t16-,17+;;/m0../s1
• InChIKey: SHCDDIJWOXGLPY-UXHRTOHASA-N
• XLogP: 3.82
• TPSA: 83.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.85
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?

The IUPAC name of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride (CID 155765999) is 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride.

What is the SMILES notation for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?

The canonical SMILES for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride is CC(F)(F)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.Cl.Cl.

What is the InChIKey of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?

The InChIKey is SHCDDIJWOXGLPY-UXHRTOHASA-N. The full InChI is InChI=1S/C20H27ClF2N6O.2ClH/c1-20(22,23)17-11-29(16(12-30-17)10-13-2-4-14(21)5-3-13)15-6-8-28(9-7-15)19-25-18(24)26-27-19;;/h2-5,15-17H,6-12H2,1H3,(H3,24,25,26,27);2*1H/t16-,17+;;/m0../s1.

What are the key properties of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?

3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride has a molecular weight of 513.85 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1,1-difluoroethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride is sourced from PubChem (CID 155765999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).