2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid

C18H22FN3O3 — CID 146103415

IUPAC2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(F)cc1CN1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1
InChIInChI=1S/C18H22FN3O3/c1-11-16(18(23)24)21-17(20-11)12-4-3-7-22(9-12)10-13-8-14(19)5-6-15(13)25-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyRMLGFAURURZPEC-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.94
Rot. Bonds5

About 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid

2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 146103415) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID146103415
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(F)cc1CN1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1
InChIInChI=1S/C18H22FN3O3/c1-11-16(18(23)24)21-17(20-11)12-4-3-7-22(9-12)10-13-8-14(19)5-6-15(13)25-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyRMLGFAURURZPEC-UHFFFAOYSA-N
XLogP2.94
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 146103415) is 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid is COc1ccc(F)cc1CN1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1.
What is the InChIKey of 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is RMLGFAURURZPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-11-16(18(23)24)21-17(20-11)12-4-3-7-22(9-12)10-13-8-14(19)5-6-15(13)25-2/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 146103415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).