1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

C31H34F3N5O2 — CID 71575461

About 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575461) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 71575461
• Molecular Formula: C31H34F3N5O2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c(NC3CCCCC3)n2c1
• InChI: InChI=1S/C31H34F3N5O2/c1-21-8-17-27-38-28(29(39(27)20-21)36-24-6-3-2-4-7-24)22-9-15-26(16-10-22)41-19-5-18-35-30(40)37-25-13-11-23(12-14-25)31(32,33)34/h8-17,20,24,36H,2-7,18-19H2,1H3,(H2,35,37,40)
• InChIKey: KJMDNHZVPHKCMK-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575461) is 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc2nc(-c3ccc(OCCCNC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)c(NC3CCCCC3)n2c1.

What is the InChIKey of 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is KJMDNHZVPHKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O2/c1-21-8-17-27-38-28(29(39(27)20-21)36-24-6-3-2-4-7-24)22-9-15-26(16-10-22)41-19-5-18-35-30(40)37-25-13-11-23(12-14-25)31(32,33)34/h8-17,20,24,36H,2-7,18-19H2,1H3,(H2,35,37,40).

What are the key properties of 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 565.64 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]propyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).