2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid

C21H20FN3O4 — CID 47000299

IUPAC2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H20FN3O4/c1-29-18-7-6-13(22)12-15(18)19(20(26)27)24-10-8-14(9-11-24)25-17-5-3-2-4-16(17)23-21(25)28/h2-8,12,19H,9-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyZCKLDAKUXZLQPO-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.85
Rot. Bonds5

About 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid

2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid (PubChem CID 47000299) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
PubChem CID47000299
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H20FN3O4/c1-29-18-7-6-13(22)12-15(18)19(20(26)27)24-10-8-14(9-11-24)25-17-5-3-2-4-16(17)23-21(25)28/h2-8,12,19H,9-11H2,1H3,(H,23,28)(H,26,27)
InChIKeyZCKLDAKUXZLQPO-UHFFFAOYSA-N
XLogP2.85
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;methanol
CID 139147245
4-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide
CID 21428906
2-(5-fluoro-2-methoxyphenyl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)acetic acid
CID 46993219
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97200141
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
CID 95046791
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 131724071
2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
CID 97188502
3-[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
CID 70774499
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
3-(5-amino-2-methoxyphenyl)-1H-benzimidazol-2-one
CID 82513986
2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46992005

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid (CID 47000299) is 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The canonical SMILES for 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid is COc1ccc(F)cc1C(C(=O)O)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
The InChIKey is ZCKLDAKUXZLQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-29-18-7-6-13(22)12-15(18)19(20(26)27)24-10-8-14(9-11-24)25-17-5-3-2-4-16(17)23-21(25)28/h2-8,12,19H,9-11H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid?
2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid has a molecular weight of 397.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid is sourced from PubChem (CID 47000299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).