2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid

C22H18Cl2F3N3O3 — CID 46941004

About 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid

2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid (PubChem CID 46941004) has the molecular formula C22H18Cl2F3N3O3 and a molecular weight of 500.30 g/mol. Its IUPAC name is 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 46941004
• Molecular Formula: C22H18Cl2F3N3O3
• Molecular Weight: 500.30 g/mol
• Exact Mass: 499.07
• IUPAC Name: 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid
• SMILES: CC(c1ccc(CNc2cc(C(=O)O)ccn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C22H18Cl2F3N3O3/c1-12(21(33,22(25,26)27)15-5-7-28-18(24)10-15)16-3-2-13(8-17(16)23)11-30-19-9-14(20(31)32)4-6-29-19/h2-10,12,33H,11H2,1H3,(H,29,30)(H,31,32)
• InChIKey: PCLFLNNRJXSQNU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.30
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
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-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid (CID 46941004) is 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid is CC(c1ccc(CNc2cc(C(=O)O)ccn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is PCLFLNNRJXSQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O3/c1-12(21(33,22(25,26)27)15-5-7-28-18(24)10-15)16-3-2-13(8-17(16)23)11-30-19-9-14(20(31)32)4-6-29-19/h2-10,12,33H,11H2,1H3,(H,29,30)(H,31,32).

What are the key properties of 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid?

2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 500.30 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 46941004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).