1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid

C22H30ClF3N6O4 — CID 159862889

About 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid

1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 159862889) has the molecular formula C22H30ClF3N6O4 and a molecular weight of 534.97 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 159862889
• Molecular Formula: C22H30ClF3N6O4
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid
• SMILES: CC(O)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29ClN6O2.C2HF3O2/c1-13(28)18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20;3-2(4,5)1(6)7/h2-5,13,16-18,28H,6-12H2,1H3,(H3,22,23,24,25);(H,6,7)/t13?,17-,18+;/m0./s1
• InChIKey: SRNDVIKLAYHKKU-QCKRDLJKSA-N
• XLogP: 2.34
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid (CID 159862889) is 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid.

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

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

What is the InChIKey of 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is SRNDVIKLAYHKKU-QCKRDLJKSA-N. The full InChI is InChI=1S/C20H29ClN6O2.C2HF3O2/c1-13(28)18-11-27(17(12-29-18)10-14-2-4-15(21)5-3-14)16-6-8-26(9-7-16)20-23-19(22)24-25-20;3-2(4,5)1(6)7/h2-5,13,16-18,28H,6-12H2,1H3,(H3,22,23,24,25);(H,6,7)/t13?,17-,18+;/m0./s1.

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

1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 534.97 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159862889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).