2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C23H18F4N4O3 — CID 44544851

IUPAC2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIInChI=1S/C23H18F4N4O3/c24-15-12-28-19(29-13-15)9-10-31-20(17-3-1-2-4-18(17)22(31)33)21(32)30-11-14-5-7-16(8-6-14)34-23(25,26)27/h1-8,12-13,20H,9-11H2,(H,30,32)
InChIKeyLLBIIUQCQIOLNG-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.57
Rot. Bonds7

About 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544851) has the molecular formula C23H18F4N4O3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544851
Molecular FormulaC23H18F4N4O3
Molecular Weight474.41 g/mol
Exact Mass474.13
IUPAC Name2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIInChI=1S/C23H18F4N4O3/c24-15-12-28-19(29-13-15)9-10-31-20(17-3-1-2-4-18(17)22(31)33)21(32)30-11-14-5-7-16(8-6-14)34-23(25,26)27/h1-8,12-13,20H,9-11H2,(H,30,32)
InChIKeyLLBIIUQCQIOLNG-UHFFFAOYSA-N
XLogP3.57
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44544851) is 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1.
What is the InChIKey of 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is LLBIIUQCQIOLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3/c24-15-12-28-19(29-13-15)9-10-31-20(17-3-1-2-4-18(17)22(31)33)21(32)30-11-14-5-7-16(8-6-14)34-23(25,26)27/h1-8,12-13,20H,9-11H2,(H,30,32).
What are the key properties of 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoropyrimidin-2-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).