1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid

C19H16F3NO3 — CID 119349636

IUPAC1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C19H16F3NO3/c20-15-9-14(10-16(21)17(15)22)11-1-3-12(4-2-11)18(24)23-7-5-13(6-8-23)19(25)26/h1-4,9-10,13H,5-8H2,(H,25,26)
InChIKeyNGVXEYJYQICGNK-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.71
Rot. Bonds3

About 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid

1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 119349636) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID119349636
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C19H16F3NO3/c20-15-9-14(10-16(21)17(15)22)11-1-3-12(4-2-11)18(24)23-7-5-13(6-8-23)19(25)26/h1-4,9-10,13H,5-8H2,(H,25,26)
InChIKeyNGVXEYJYQICGNK-UHFFFAOYSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 55160200
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-[4-(4-fluorophenoxy)benzoyl]piperidine-4-carboxylic acid
CID 45341289
1-(3-acetamido-4-fluorobenzoyl)piperidine-4-carboxylic acid
CID 119166168
2-[(2S)-4-[4-(3,4,5-trifluorophenyl)benzoyl]morpholin-2-yl]acetic acid
CID 124702697
1-[4-(cyclopropylcarbamoyl)benzoyl]piperidine-4-carboxylic acid
CID 120512373
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45341241
[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone
CID 126442579
(2S)-1-[4-(3,4,5-trifluorophenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96510202
[4-(4-fluoro-3-methylphenyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70288816
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid (CID 119349636) is 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is NGVXEYJYQICGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c20-15-9-14(10-16(21)17(15)22)11-1-3-12(4-2-11)18(24)23-7-5-13(6-8-23)19(25)26/h1-4,9-10,13H,5-8H2,(H,25,26).
What are the key properties of 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid?
1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 363.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,5-trifluorophenyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).