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

C24H34ClF2N7O — CID 155765957

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

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 155765957) has the molecular formula C24H34ClF2N7O and a molecular weight of 510.03 g/mol. Its IUPAC name is 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

• Compound Name: 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
• PubChem CID: 155765957
• Molecular Formula: C24H34ClF2N7O
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.25
• IUPAC Name: 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
• SMILES: Nc1nc(N2CCC(N3C[C@H](CN4CCC(F)(F)CC4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
• InChI: InChI=1S/C24H34ClF2N7O/c25-18-3-1-17(2-4-18)13-20-16-35-21(14-32-11-7-24(26,27)8-12-32)15-34(20)19-5-9-33(10-6-19)23-29-22(28)30-31-23/h1-4,19-21H,5-16H2,(H3,28,29,30,31)/t20-,21-/m0/s1
• InChIKey: FZTPMTQPUZYBDM-SFTDATJTSA-N
• XLogP: 3.05
• TPSA: 86.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 155765957) is 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

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

The canonical SMILES for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3C[C@H](CN4CCC(F)(F)CC4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.

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

The InChIKey is FZTPMTQPUZYBDM-SFTDATJTSA-N. The full InChI is InChI=1S/C24H34ClF2N7O/c25-18-3-1-17(2-4-18)13-20-16-35-21(14-32-11-7-24(26,27)8-12-32)15-34(20)19-5-9-33(10-6-19)23-29-22(28)30-31-23/h1-4,19-21H,5-16H2,(H3,28,29,30,31)/t20-,21-/m0/s1.

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

3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 510.03 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 155765957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).