1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one

C26H33ClF3N5O3 — CID 155069734

About 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one

1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one (PubChem CID 155069734) has the molecular formula C26H33ClF3N5O3 and a molecular weight of 556.03 g/mol. Its IUPAC name is 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one
• PubChem CID: 155069734
• Molecular Formula: C26H33ClF3N5O3
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.22
• IUPAC Name: 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one
• SMILES: CNC(O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccnc4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C26H33ClF3N5O3/c1-31-23(36)20-4-5-21(33-22(20)27)34-11-6-17(7-12-34)15-18-8-13-35(14-9-18)24(37)25(38,26(28,29)30)19-3-2-10-32-16-19/h2-5,10,16-18,23,31,36,38H,6-9,11-15H2,1H3
• InChIKey: SUIVPNNZORQPRP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one?

The IUPAC name of 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one (CID 155069734) is 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one.

What is the SMILES notation for 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one?

The canonical SMILES for 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one is CNC(O)c1ccc(N2CCC(CC3CCN(C(=O)C(O)(c4cccnc4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one?

The InChIKey is SUIVPNNZORQPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N5O3/c1-31-23(36)20-4-5-21(33-22(20)27)34-11-6-17(7-12-34)15-18-8-13-35(14-9-18)24(37)25(38,26(28,29)30)19-3-2-10-32-16-19/h2-5,10,16-18,23,31,36,38H,6-9,11-15H2,1H3.

What are the key properties of 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one?

1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one has a molecular weight of 556.03 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[6-chloro-5-[hydroxy(methylamino)methyl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 155069734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).