N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide

C23H19ClFN3O3 — CID 42236581

IUPACN-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1
InChIInChI=1S/C23H19ClFN3O3/c24-20-9-15(17-10-26-13-27-11-17)7-16-8-19(31-23(16)20)12-28-22(30)6-5-21(29)14-1-3-18(25)4-2-14/h1-4,7,9-11,13,19H,5-6,8,12H2,(H,28,30)/t19-/m1/s1
InChIKeyAZZLTJLCZKTVGQ-LJQANCHMSA-N
MW439.87 g/mol
LogP4.02
Rot. Bonds7

About N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide

N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 42236581) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID42236581
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC NameN-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(F)cc1)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1
InChIInChI=1S/C23H19ClFN3O3/c24-20-9-15(17-10-26-13-27-11-17)7-16-8-19(31-23(16)20)12-28-22(30)6-5-21(29)14-1-3-18(25)4-2-14/h1-4,7,9-11,13,19H,5-6,8,12H2,(H,28,30)/t19-/m1/s1
InChIKeyAZZLTJLCZKTVGQ-LJQANCHMSA-N
XLogP4.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide (CID 42236581) is N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide is O=C(CCC(=O)c1ccc(F)cc1)NC[C@H]1Cc2cc(-c3cncnc3)cc(Cl)c2O1.
What is the InChIKey of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is AZZLTJLCZKTVGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c24-20-9-15(17-10-26-13-27-11-17)7-16-8-19(31-23(16)20)12-28-22(30)6-5-21(29)14-1-3-18(25)4-2-14/h1-4,7,9-11,13,19H,5-6,8,12H2,(H,28,30)/t19-/m1/s1.
What are the key properties of N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide?
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 439.87 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 42236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).