N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide

C27H22FN3O2 — CID 26342022

IUPACN-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1
InChIInChI=1S/C27H22FN3O2/c28-23-11-21-12-24(33-27(21)25(13-23)22-14-29-17-30-15-22)16-31-26(32)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,11,13-15,17,24H,10,12,16H2,(H,31,32)/t24-/m0/s1
InChIKeyYXXWQBFFLNUUIZ-DEOSSOPVSA-N
MW439.49 g/mol
LogP4.61
Rot. Bonds6

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

N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide (PubChem CID 26342022) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

Compound NameN-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide
PubChem CID26342022
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC NameN-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1
InChIInChI=1S/C27H22FN3O2/c28-23-11-21-12-24(33-27(21)25(13-23)22-14-29-17-30-15-22)16-31-26(32)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,11,13-15,17,24H,10,12,16H2,(H,31,32)/t24-/m0/s1
InChIKeyYXXWQBFFLNUUIZ-DEOSSOPVSA-N
XLogP4.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45176529
2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45169128
N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
CID 42436888
2-(4-fluorophenyl)-N-[[(2R)-5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26276594
N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45165839
(1R)-N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 42340244
2-[4-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]phenyl]-N-ethylacetamide
CID 56706391
2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165731
(2R)-N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-morpholin-4-ylpropanamide
CID 30852978
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pent-4-enamide
CID 126467343
2-(1,3-benzodioxol-5-yl)-N-[(5-fluoro-7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45174775
N-[[(2S)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide
CID 42340527

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide?
The IUPAC name of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide (CID 26342022) is N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide.
What is the SMILES notation for N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide?
The canonical SMILES for N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide is O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1.
What is the InChIKey of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide?
The InChIKey is YXXWQBFFLNUUIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22FN3O2/c28-23-11-21-12-24(33-27(21)25(13-23)22-14-29-17-30-15-22)16-31-26(32)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-9,11,13-15,17,24H,10,12,16H2,(H,31,32)/t24-/m0/s1.
What are the key properties of N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide?
N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 439.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 26342022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).