2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

C27H31ClF6N4O3 — CID 134439298

About 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 134439298) has the molecular formula C27H31ClF6N4O3 and a molecular weight of 609.01 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134439298
• Molecular Formula: C27H31ClF6N4O3
• Molecular Weight: 609.01 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)[C@@](O)(c3cccc(C(F)(F)F)c3)C(F)(F)F)CC2)nc1Cl
• InChI: InChI=1S/C27H31ClF6N4O3/c1-36(2)23(39)20-9-10-21(35-22(20)28)38-14-11-17(12-15-38)6-5-13-37(3)24(40)25(41,27(32,33)34)18-7-4-8-19(16-18)26(29,30)31/h4,7-10,16-17,41H,5-6,11-15H2,1-3H3/t25-/m0/s1
• InChIKey: FTKBIBSCVKYYRI-VWLOTQADSA-N
• XLogP: 5.36
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 134439298) is 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)[C@@](O)(c3cccc(C(F)(F)F)c3)C(F)(F)F)CC2)nc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is FTKBIBSCVKYYRI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClF6N4O3/c1-36(2)23(39)20-9-10-21(35-22(20)28)38-14-11-17(12-15-38)6-5-13-37(3)24(40)25(41,27(32,33)34)18-7-4-8-19(16-18)26(29,30)31/h4,7-10,16-17,41H,5-6,11-15H2,1-3H3/t25-/m0/s1.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 609.01 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[(2S)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134439298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).