2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide

C20H14F3N3O2 — CID 45165731

IUPAC2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
SMILESO=C(NCC1Cc2cccc(-c3cncnc3)c2O1)c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3N3O2/c21-16-6-18(23)17(22)5-15(16)20(27)26-9-13-4-11-2-1-3-14(19(11)28-13)12-7-24-10-25-8-12/h1-3,5-8,10,13H,4,9H2,(H,26,27)
InChIKeyLHAHCGYCDUUGJZ-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.29
Rot. Bonds4

About 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide

2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide (PubChem CID 45165731) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
PubChem CID45165731
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
SMILESO=C(NCC1Cc2cccc(-c3cncnc3)c2O1)c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3N3O2/c21-16-6-18(23)17(22)5-15(16)20(27)26-9-13-4-11-2-1-3-14(19(11)28-13)12-7-24-10-25-8-12/h1-3,5-8,10,13H,4,9H2,(H,26,27)
InChIKeyLHAHCGYCDUUGJZ-UHFFFAOYSA-N
XLogP3.29
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The IUPAC name of 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide (CID 45165731) is 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide.
What is the SMILES notation for 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The canonical SMILES for 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide is O=C(NCC1Cc2cccc(-c3cncnc3)c2O1)c1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The InChIKey is LHAHCGYCDUUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c21-16-6-18(23)17(22)5-15(16)20(27)26-9-13-4-11-2-1-3-14(19(11)28-13)12-7-24-10-25-8-12/h1-3,5-8,10,13H,4,9H2,(H,26,27).
What are the key properties of 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide has a molecular weight of 385.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide is sourced from PubChem (CID 45165731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).