[1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C22H24ClF6N5O4S — CID 154891758

About [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891758) has the molecular formula C22H24ClF6N5O4S and a molecular weight of 603.97 g/mol. Its IUPAC name is [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154891758
• Molecular Formula: C22H24ClF6N5O4S
• Molecular Weight: 603.97 g/mol
• Exact Mass: 603.11
• IUPAC Name: [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCc1cn(CC2CCN(Cc3sc4ccccc4c3Cl)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22ClN5S.2C2HF3O2/c19-18-15-3-1-2-4-16(15)25-17(18)12-23-7-5-13(6-8-23)10-24-11-14(9-20)21-22-24;2*3-2(4,5)1(6)7/h1-4,11,13H,5-10,12,20H2;2*(H,6,7)
• InChIKey: HTXARVMIYMXLFC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 134.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.97
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154891758) is [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is NCc1cn(CC2CCN(Cc3sc4ccccc4c3Cl)CC2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HTXARVMIYMXLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5S.2C2HF3O2/c19-18-15-3-1-2-4-16(15)25-17(18)12-23-7-5-13(6-8-23)10-24-11-14(9-20)21-22-24;2*3-2(4,5)1(6)7/h1-4,11,13H,5-10,12,20H2;2*(H,6,7).

What are the key properties of [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

[1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.97 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).