2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

C29H23ClF3N3O3 — CID 87298684

About 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide

2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 87298684) has the molecular formula C29H23ClF3N3O3 and a molecular weight of 553.97 g/mol. Its IUPAC name is 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 87298684
• Molecular Formula: C29H23ClF3N3O3
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(C(O)(c2ccccc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1
• InChI: InChI=1S/C29H23ClF3N3O3/c1-17-14-21(28(39,29(31,32)33)20-9-4-3-5-10-20)15-18(2)24(17)36-26(37)19-8-6-11-22(16-19)35-27(38)23-12-7-13-34-25(23)30/h3-16,39H,1-2H3,(H,35,38)(H,36,37)
• InChIKey: FBCYKSUMWJROSE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide (CID 87298684) is 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is Cc1cc(C(O)(c2ccccc2)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2Cl)c1.

What is the InChIKey of 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

The InChIKey is FBCYKSUMWJROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3/c1-17-14-21(28(39,29(31,32)33)20-9-4-3-5-10-20)15-18(2)24(17)36-26(37)19-8-6-11-22(16-19)35-27(38)23-12-7-13-34-25(23)30/h3-16,39H,1-2H3,(H,35,38)(H,36,37).

What are the key properties of 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide?

2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 553.97 g/mol, XLogP of 6.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[2,6-dimethyl-4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87298684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).