6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide

C28H37ClF3N5O2 — CID 155263362

About 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide

6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155263362) has the molecular formula C28H37ClF3N5O2 and a molecular weight of 568.08 g/mol. Its IUPAC name is 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 155263362
• Molecular Formula: C28H37ClF3N5O2
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.26
• IUPAC Name: 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(O)C(N)(c4ccccc4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C28H37ClF3N5O2/c1-35(2)25(38)22-8-9-23(34-24(22)29)36-14-10-19(11-15-36)18-20-12-16-37(17-13-20)26(39)27(33,28(30,31)32)21-6-4-3-5-7-21/h3-9,19-20,26,39H,10-18,33H2,1-2H3
• InChIKey: NVHVGLHTDQQQNQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 85.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide (CID 155263362) is 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CC3CCN(C(O)C(N)(c4ccccc4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is NVHVGLHTDQQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClF3N5O2/c1-35(2)25(38)22-8-9-23(34-24(22)29)36-14-10-19(11-15-36)18-20-12-16-37(17-13-20)26(39)27(33,28(30,31)32)21-6-4-3-5-7-21/h3-9,19-20,26,39H,10-18,33H2,1-2H3.

What are the key properties of 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide?

6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 568.08 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[1-(2-amino-3,3,3-trifluoro-1-hydroxy-2-phenylpropyl)piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155263362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).