2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide

C29H28Cl2F7N3O2 — CID 174511791

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide (PubChem CID 174511791) has the molecular formula C29H28Cl2F7N3O2 and a molecular weight of 654.45 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide
• PubChem CID: 174511791
• Molecular Formula: C29H28Cl2F7N3O2
• Molecular Weight: 654.45 g/mol
• Exact Mass: 653.14
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)cc1-c1ccc(F)cc1Cl.CNC(=O)C(C)C
• InChI: InChI=1S/C24H17Cl2F7N2O.C5H11NO/c1-22(2,12-6-13(23(28,29)30)8-14(7-12)24(31,32)33)21(36)35(3)19-11-34-20(26)10-17(19)16-5-4-15(27)9-18(16)25;1-4(2)5(7)6-3/h4-11H,1-3H3;4H,1-3H3,(H,6,7)
• InChIKey: ZNFGWFBMTWGZRN-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.45
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide (CID 174511791) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)cc1-c1ccc(F)cc1Cl.CNC(=O)C(C)C.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide?

The InChIKey is ZNFGWFBMTWGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F7N2O.C5H11NO/c1-22(2,12-6-13(23(28,29)30)8-14(7-12)24(31,32)33)21(36)35(3)19-11-34-20(26)10-17(19)16-5-4-15(27)9-18(16)25;1-4(2)5(7)6-3/h4-11H,1-3H3;4H,1-3H3,(H,6,7).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide has a molecular weight of 654.45 g/mol, XLogP of 8.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-chloro-4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N,2-dimethylpropanamide;N,2-dimethylpropanamide is sourced from PubChem (CID 174511791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).