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

C20H14F3N3O2 — CID 42168406

IUPAC2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3N3O2/c21-15-9-17(23)16(22)8-14(15)20(27)26-10-12-7-11-3-1-4-13(18(11)28-12)19-24-5-2-6-25-19/h1-6,8-9,12H,7,10H2,(H,26,27)/t12-/m0/s1
InChIKeyYBUBWWOROVLPPP-LBPRGKRZSA-N
MW385.35 g/mol
LogP3.29
Rot. Bonds4

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

2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (PubChem CID 42168406) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
PubChem CID42168406
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)c1cc(F)c(F)cc1F
InChIInChI=1S/C20H14F3N3O2/c21-15-9-17(23)16(22)8-14(15)20(27)26-10-12-7-11-3-1-4-13(18(11)28-12)19-24-5-2-6-25-19/h1-6,8-9,12H,7,10H2,(H,26,27)/t12-/m0/s1
InChIKeyYBUBWWOROVLPPP-LBPRGKRZSA-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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Related Compounds

2,4,5-trifluoro-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45176680
2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165731
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopropanecarboxamide
CID 45207708
2,6-difluoro-N-[[(2R)-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42317883
3,5-difluoro-N-[[(2S)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42326297
3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363
4-(2,5-dimethoxybenzoyl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42542274
(3R)-3-methyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
CID 42538916
2,5-dimethyl-N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 45180483
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42375967
2,5-difluoro-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45178279

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The IUPAC name of 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide (CID 42168406) is 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide.
What is the SMILES notation for 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The canonical SMILES for 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is O=C(NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1)c1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
The InChIKey is YBUBWWOROVLPPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c21-15-9-17(23)16(22)8-14(15)20(27)26-10-12-7-11-3-1-4-13(18(11)28-12)19-24-5-2-6-25-19/h1-6,8-9,12H,7,10H2,(H,26,27)/t12-/m0/s1.
What are the key properties of 2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide?
2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-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-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide is sourced from PubChem (CID 42168406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).