3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid

C20H18F3NO3 — CID 72860612

IUPAC3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)Cc3cc(F)c(F)c(F)c3)C2)c1
InChIInChI=1S/C20H18F3NO3/c21-16-7-12(8-17(22)19(16)23)9-18(25)24-6-2-5-15(11-24)13-3-1-4-14(10-13)20(26)27/h1,3-4,7-8,10,15H,2,5-6,9,11H2,(H,26,27)
InChIKeyKGWHIUCMQLYDAR-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.75
Rot. Bonds4

About 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid

3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 72860612) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID72860612
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)Cc3cc(F)c(F)c(F)c3)C2)c1
InChIInChI=1S/C20H18F3NO3/c21-16-7-12(8-17(22)19(16)23)9-18(25)24-6-2-5-15(11-24)13-3-1-4-14(10-13)20(26)27/h1,3-4,7-8,10,15H,2,5-6,9,11H2,(H,26,27)
InChIKeyKGWHIUCMQLYDAR-UHFFFAOYSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.75
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

Trifluperidol
CID 5567
Trifluperidol hydrochloride
CID 11647992
1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CID 18367
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262236
5-[4-[[1-(3,3-difluoropropyl)azetidin-3-yl]methyl]phenyl]-6-[3-fluoro-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
CID 163262243
3-(2-((4R,5R)-5-amino-2-oxo-4-(2,4,5-trifluorophenyl)piperidin-1-yl)ethyl)benzoic acid
CID 16202788
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
5-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoic acid
CID 10761890
1-(4-Fluorophenyl)-4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 13277350
4-[4-(1-Propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 155770279
4-[4-(1-Acetylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 155770281

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid (CID 72860612) is 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)Cc3cc(F)c(F)c(F)c3)C2)c1.
What is the InChIKey of 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is KGWHIUCMQLYDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-16-7-12(8-17(22)19(16)23)9-18(25)24-6-2-5-15(11-24)13-3-1-4-14(10-13)20(26)27/h1,3-4,7-8,10,15H,2,5-6,9,11H2,(H,26,27).
What are the key properties of 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid?
3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 377.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,4,5-trifluorophenyl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72860612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).