4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline

C28H28ClF4N3O2 — CID 156809920

About 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline

4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline (PubChem CID 156809920) has the molecular formula C28H28ClF4N3O2 and a molecular weight of 550.00 g/mol. Its IUPAC name is 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline.

Molecular Properties

• Compound Name: 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline
• PubChem CID: 156809920
• Molecular Formula: C28H28ClF4N3O2
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.18
• IUPAC Name: 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline
• SMILES: C/N=C/c1cc(CC(c2cc(C)c(OCC(F)(F)F)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)cc(OC)c1N
• InChI: InChI=1S/C28H28ClF4N3O2/c1-15-8-23(20(17-4-5-17)10-16-9-19(13-35-2)25(34)24(11-16)37-3)36-26(27(15)38-14-28(31,32)33)18-6-7-22(30)21(29)12-18/h6-9,11-13,17,20H,4-5,10,14,34H2,1-3H3/b35-13+
• InChIKey: IXJHBDRNLUCWTQ-JAVXJAORSA-N
• XLogP: 7.17
• TPSA: 69.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline?

The IUPAC name of 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline (CID 156809920) is 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline.

What is the SMILES notation for 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline?

The canonical SMILES for 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline is C/N=C/c1cc(CC(c2cc(C)c(OCC(F)(F)F)c(-c3ccc(F)c(Cl)c3)n2)C2CC2)cc(OC)c1N.

What is the InChIKey of 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline?

The InChIKey is IXJHBDRNLUCWTQ-JAVXJAORSA-N. The full InChI is InChI=1S/C28H28ClF4N3O2/c1-15-8-23(20(17-4-5-17)10-16-9-19(13-35-2)25(34)24(11-16)37-3)36-26(27(15)38-14-28(31,32)33)18-6-7-22(30)21(29)12-18/h6-9,11-13,17,20H,4-5,10,14,34H2,1-3H3/b35-13+.

What are the key properties of 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline?

4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline has a molecular weight of 550.00 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline is sourced from PubChem (CID 156809920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).