(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O6S — CID 154885011

About (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885011) has the molecular formula C23H25F6N3O6S and a molecular weight of 585.52 g/mol. Its IUPAC name is (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885011
• Molecular Formula: C23H25F6N3O6S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 585.14
• IUPAC Name: (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(C2CCCN2)s1)N1CCC(O)(c2ccccn2)CC1
• InChI: InChI=1S/C19H23N3O2S.2C2HF3O2/c23-18(16-7-6-15(25-16)14-4-3-11-20-14)22-12-8-19(24,9-13-22)17-5-1-2-10-21-17;2*3-2(4,5)1(6)7/h1-2,5-7,10,14,20,24H,3-4,8-9,11-13H2;2*(H,6,7)
• InChIKey: AELYCEXDSCLXCJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 140.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 154885011) is (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(C2CCCN2)s1)N1CCC(O)(c2ccccn2)CC1.

What is the InChIKey of (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AELYCEXDSCLXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S.2C2HF3O2/c23-18(16-7-6-15(25-16)14-4-3-11-20-14)22-12-8-19(24,9-13-22)17-5-1-2-10-21-17;2*3-2(4,5)1(6)7/h1-2,5-7,10,14,20,24H,3-4,8-9,11-13H2;2*(H,6,7).

What are the key properties of (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).