1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea

C24H31ClF3N7O2 — CID 25114807

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea (PubChem CID 25114807) has the molecular formula C24H31ClF3N7O2 and a molecular weight of 542.01 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea
• PubChem CID: 25114807
• Molecular Formula: C24H31ClF3N7O2
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.22
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea
• SMILES: O=C(NCCOCCNc1cc(N2CCCC2)nc(N2CCCC2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H31ClF3N7O2/c25-19-6-5-17(15-18(19)24(26,27)28)31-23(36)30-8-14-37-13-7-29-20-16-21(34-9-1-2-10-34)33-22(32-20)35-11-3-4-12-35/h5-6,15-16H,1-4,7-14H2,(H,29,32,33)(H2,30,31,36)
• InChIKey: FOECWSLXAQGRDZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea (CID 25114807) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea is O=C(NCCOCCNc1cc(N2CCCC2)nc(N2CCCC2)n1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea?

The InChIKey is FOECWSLXAQGRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF3N7O2/c25-19-6-5-17(15-18(19)24(26,27)28)31-23(36)30-8-14-37-13-7-29-20-16-21(34-9-1-2-10-34)33-22(32-20)35-11-3-4-12-35/h5-6,15-16H,1-4,7-14H2,(H,29,32,33)(H2,30,31,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea has a molecular weight of 542.01 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethoxy]ethyl]urea is sourced from PubChem (CID 25114807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).