1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid

C15H14F3NO3 — CID 69405214

IUPAC1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C15H14F3NO3/c16-11-7-9(8-12(17)14(11)18)1-2-13(20)19-5-3-10(4-6-19)15(21)22/h1-2,7-8,10H,3-6H2,(H,21,22)
InChIKeyCADWKUOUGCCFOR-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.44
Rot. Bonds3

About 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 69405214) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID69405214
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C15H14F3NO3/c16-11-7-9(8-12(17)14(11)18)1-2-13(20)19-5-3-10(4-6-19)15(21)22/h1-2,7-8,10H,3-6H2,(H,21,22)
InChIKeyCADWKUOUGCCFOR-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 142689002
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 141069305
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
1-(3,4,5-trifluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 55160200
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
1-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126786350

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 69405214) is 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C=Cc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is CADWKUOUGCCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-11-7-9(8-12(17)14(11)18)1-2-13(20)19-5-3-10(4-6-19)15(21)22/h1-2,7-8,10H,3-6H2,(H,21,22).
What are the key properties of 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69405214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).