2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate

C25H27F2N3O2 — CID 15950150

IUPAC2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2nc(-c3ccccc3C(F)F)cc3ccccc23)CC1
InChIInChI=1S/C25H27F2N3O2/c1-17(2)16-32-25(31)30-13-11-29(12-14-30)24-19-8-4-3-7-18(19)15-22(28-24)20-9-5-6-10-21(20)23(26)27/h3-10,15,17,23H,11-14,16H2,1-2H3
InChIKeyFPSLYXUXYKUJNB-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.75
Rot. Bonds5

About 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate

2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate (PubChem CID 15950150) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
PubChem CID15950150
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2nc(-c3ccccc3C(F)F)cc3ccccc23)CC1
InChIInChI=1S/C25H27F2N3O2/c1-17(2)16-32-25(31)30-13-11-29(12-14-30)24-19-8-4-3-7-18(19)15-22(28-24)20-9-5-6-10-21(20)23(26)27/h3-10,15,17,23H,11-14,16H2,1-2H3
InChIKeyFPSLYXUXYKUJNB-UHFFFAOYSA-N
XLogP5.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate (CID 15950150) is 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2nc(-c3ccccc3C(F)F)cc3ccccc23)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
The InChIKey is FPSLYXUXYKUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-17(2)16-32-25(31)30-13-11-29(12-14-30)24-19-8-4-3-7-18(19)15-22(28-24)20-9-5-6-10-21(20)23(26)27/h3-10,15,17,23H,11-14,16H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 15950150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).