[1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate

C27H40F3N3O3 — CID 153448519

About [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate

[1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate (PubChem CID 153448519) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate.

Molecular Properties

• Compound Name: [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate
• PubChem CID: 153448519
• Molecular Formula: C27H40F3N3O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.30
• IUPAC Name: [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate
• SMILES: CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1NC1CCN(CC(F)(F)F)CC1)C1CCOCC1
• InChI: InChI=1S/C27H40F3N3O3/c1-20(2)17-33(23-8-14-35-15-9-23)25-5-4-21(26(36-19-34)10-3-11-26)16-24(25)31-22-6-12-32(13-7-22)18-27(28,29)30/h4-5,16,19-20,22-23,31H,3,6-15,17-18H2,1-2H3
• InChIKey: KWZFOTMCKBBURQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate?

The IUPAC name of [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate (CID 153448519) is [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate.

What is the SMILES notation for [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate?

The canonical SMILES for [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate is CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1NC1CCN(CC(F)(F)F)CC1)C1CCOCC1.

What is the InChIKey of [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate?

The InChIKey is KWZFOTMCKBBURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-20(2)17-33(23-8-14-35-15-9-23)25-5-4-21(26(36-19-34)10-3-11-26)16-24(25)31-22-6-12-32(13-7-22)18-27(28,29)30/h4-5,16,19-20,22-23,31H,3,6-15,17-18H2,1-2H3.

What are the key properties of [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate?

[1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate has a molecular weight of 511.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]phenyl]cyclobutyl] formate is sourced from PubChem (CID 153448519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).