1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid

C20H19F2NO3 — CID 122118292

IUPAC1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C20H19F2NO3/c1-12-8-15(20(25)26)11-23(10-12)19(24)17-7-4-14(9-18(17)22)13-2-5-16(21)6-3-13/h2-7,9,12,15H,8,10-11H2,1H3,(H,25,26)
InChIKeyRTMGVRXUFJUYEZ-UHFFFAOYSA-N
MW359.37 g/mol
LogP3.81
Rot. Bonds3

About 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118292) has the molecular formula C20H19F2NO3 and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118292
Molecular FormulaC20H19F2NO3
Molecular Weight359.37 g/mol
Exact Mass359.13
IUPAC Name1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C20H19F2NO3/c1-12-8-15(20(25)26)11-23(10-12)19(24)17-7-4-14(9-18(17)22)13-2-5-16(21)6-3-13/h2-7,9,12,15H,8,10-11H2,1H3,(H,25,26)
InChIKeyRTMGVRXUFJUYEZ-UHFFFAOYSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1-(4-fluoro-2-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119652
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
1-[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119935
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-fluorophenyl)phenyl]methanone
CID 119373691
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
5-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122118920
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone
CID 120657653

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118292) is 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)C1.
What is the InChIKey of 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RTMGVRXUFJUYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO3/c1-12-8-15(20(25)26)11-23(10-12)19(24)17-7-4-14(9-18(17)22)13-2-5-16(21)6-3-13/h2-7,9,12,15H,8,10-11H2,1H3,(H,25,26).
What are the key properties of 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 359.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).