(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid

C25H35ClF3N7O4 — CID 159778233

About (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159778233) has the molecular formula C25H35ClF3N7O4 and a molecular weight of 590.05 g/mol. Its IUPAC name is (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159778233
• Molecular Formula: C25H35ClF3N7O4
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.24
• IUPAC Name: (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)NC(=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/C23H34ClN7O2.C2HF3O2/c1-23(2,3)27-20(32)19-13-31(18(14-33-19)12-15-4-6-16(24)7-5-15)17-8-10-30(11-9-17)22-26-21(25)28-29-22;3-2(4,5)1(6)7/h4-7,17-19H,8-14H2,1-3H3,(H,27,32)(H3,25,26,28,29);(H,6,7)/t18-,19+;/m0./s1
• InChIKey: NIPCKAKLSOPMNY-GRTNUQQKSA-N
• XLogP: 2.87
• TPSA: 149.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159778233) is (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=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 (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is NIPCKAKLSOPMNY-GRTNUQQKSA-N. The full InChI is InChI=1S/C23H34ClN7O2.C2HF3O2/c1-23(2,3)27-20(32)19-13-31(18(14-33-19)12-15-4-6-16(24)7-5-15)17-8-10-30(11-9-17)22-26-21(25)28-29-22;3-2(4,5)1(6)7/h4-7,17-19H,8-14H2,1-3H3,(H,27,32)(H3,25,26,28,29);(H,6,7)/t18-,19+;/m0./s1.

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

(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.05 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-N-tert-butyl-5-[(4-chlorophenyl)methyl]morpholine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159778233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).