2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide

C28H33F3N4O5 — CID 155024271

About 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide

2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide (PubChem CID 155024271) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide
• PubChem CID: 155024271
• Molecular Formula: C28H33F3N4O5
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide
• SMILES: COc1cccc([C@](O)(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(C#N)n3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C28H33F3N4O5/c1-34(2)25(36)22-10-11-24(33-23(22)18-32)40-16-5-4-7-19-12-14-35(15-13-19)26(37)27(38,28(29,30)31)20-8-6-9-21(17-20)39-3/h6,8-11,17,19,38H,4-5,7,12-16H2,1-3H3/t27-/m0/s1
• InChIKey: YWGSHTUODOIGON-MHZLTWQESA-N
• XLogP: 3.90
• TPSA: 115.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide?

The IUPAC name of 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide (CID 155024271) is 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide.

What is the SMILES notation for 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide?

The canonical SMILES for 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide is COc1cccc([C@](O)(C(=O)N2CCC(CCCCOc3ccc(C(=O)N(C)C)c(C#N)n3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide?

The InChIKey is YWGSHTUODOIGON-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33F3N4O5/c1-34(2)25(36)22-10-11-24(33-23(22)18-32)40-16-5-4-7-19-12-14-35(15-13-19)26(37)27(38,28(29,30)31)20-8-6-9-21(17-20)39-3/h6,8-11,17,19,38H,4-5,7,12-16H2,1-3H3/t27-/m0/s1.

What are the key properties of 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide?

2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide has a molecular weight of 562.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N,N-dimethyl-6-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butoxy]pyridine-3-carboxamide is sourced from PubChem (CID 155024271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).