3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C23H19F3N4O3 — CID 44544853

IUPAC3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-8-6-15(7-9-16)14-29-21(31)20-17-4-1-2-5-18(17)22(32)30(20)13-10-19-27-11-3-12-28-19/h1-9,11-12,20H,10,13-14H2,(H,29,31)
InChIKeyMRGFDPDQMSJIJC-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.43
Rot. Bonds7

About 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44544853) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44544853
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-8-6-15(7-9-16)14-29-21(31)20-17-4-1-2-5-18(17)22(32)30(20)13-10-19-27-11-3-12-28-19/h1-9,11-12,20H,10,13-14H2,(H,29,31)
InChIKeyMRGFDPDQMSJIJC-UHFFFAOYSA-N
XLogP3.43
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44544853) is 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1.
What is the InChIKey of 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is MRGFDPDQMSJIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)33-16-8-6-15(7-9-16)14-29-21(31)20-17-4-1-2-5-18(17)22(32)30(20)13-10-19-27-11-3-12-28-19/h1-9,11-12,20H,10,13-14H2,(H,29,31).
What are the key properties of 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 456.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).