5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine

C25H25ClF4N4O2 — CID 118639758

About 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine

5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine (PubChem CID 118639758) has the molecular formula C25H25ClF4N4O2 and a molecular weight of 524.95 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine
• PubChem CID: 118639758
• Molecular Formula: C25H25ClF4N4O2
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.16
• IUPAC Name: 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine
• SMILES: COc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)(F)F)c1
• InChI: InChI=1S/C25H25ClF4N4O2/c1-14(17-10-16(27)3-4-19(17)25(28,29)30)36-23-9-15(13-33-24(23)31)18-11-20(26)21(12-22(18)35-2)34-7-5-32-6-8-34/h3-4,9-14,32H,5-8H2,1-2H3,(H2,31,33)
• InChIKey: FOZHJPWSKDYBAN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 72.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine?

The IUPAC name of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine (CID 118639758) is 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine.

What is the SMILES notation for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine?

The canonical SMILES for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine is COc1cc(N2CCNCC2)c(Cl)cc1-c1cnc(N)c(OC(C)c2cc(F)ccc2C(F)(F)F)c1.

What is the InChIKey of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine?

The InChIKey is FOZHJPWSKDYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O2/c1-14(17-10-16(27)3-4-19(17)25(28,29)30)36-23-9-15(13-33-24(23)31)18-11-20(26)21(12-22(18)35-2)34-7-5-32-6-8-34/h3-4,9-14,32H,5-8H2,1-2H3,(H2,31,33).

What are the key properties of 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine?

5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine has a molecular weight of 524.95 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-2-methoxy-4-piperazin-1-ylphenyl)-3-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethoxy]pyridin-2-amine is sourced from PubChem (CID 118639758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).