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

C48H60Cl2F6N16O6 — CID 159365054

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

3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159365054) has the molecular formula C48H60Cl2F6N16O6 and a molecular weight of 1142.01 g/mol. Its IUPAC name is 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159365054
• Molecular Formula: C48H60Cl2F6N16O6
• Molecular Weight: 1142.01 g/mol
• Exact Mass: 1140.42
• IUPAC Name: 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccc([C@H]2CN(C3CCN(c4n[nH]c(N)n4)CC3)[C@@H](Cc3ccc(Cl)cc3)CO2)n1.Cn1nccc1[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C22H29ClN8O.2C2HF3O2/c1-29-9-8-19(28-29)20-13-31(18(14-32-20)12-15-2-4-16(23)5-3-15)17-6-10-30(11-7-17)22-25-21(24)26-27-22;1-29-19(6-9-25-29)20-13-31(18(14-32-20)12-15-2-4-16(23)5-3-15)17-7-10-30(11-8-17)22-26-21(24)27-28-22;2*3-2(4,5)1(6)7/h2-5,8-9,17-18,20H,6-7,10-14H2,1H3,(H3,24,25,26,27);2-6,9,17-18,20H,7-8,10-14H2,1H3,(H3,24,26,27,28);2*(H,6,7)/t2*18-,20+;;/m00../s1
• InChIKey: IITZCLSRBKTXQQ-RLJWBUEISA-N
• XLogP: 6.12
• TPSA: 276.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1142.01
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid) (CID 159365054) is 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid) is Cn1ccc([C@H]2CN(C3CCN(c4n[nH]c(N)n4)CC3)[C@@H](Cc3ccc(Cl)cc3)CO2)n1.Cn1nccc1[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is IITZCLSRBKTXQQ-RLJWBUEISA-N. The full InChI is InChI=1S/2C22H29ClN8O.2C2HF3O2/c1-29-9-8-19(28-29)20-13-31(18(14-32-20)12-15-2-4-16(23)5-3-15)17-6-10-30(11-7-17)22-25-21(24)26-27-22;1-29-19(6-9-25-29)20-13-31(18(14-32-20)12-15-2-4-16(23)5-3-15)17-7-10-30(11-8-17)22-26-21(24)27-28-22;2*3-2(4,5)1(6)7/h2-5,8-9,17-18,20H,6-7,10-14H2,1H3,(H3,24,25,26,27);2-6,9,17-18,20H,7-8,10-14H2,1H3,(H3,24,26,27,28);2*(H,6,7)/t2*18-,20+;;/m00../s1.

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

3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1142.01 g/mol, XLogP of 6.12, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159365054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).