4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid

C17H21F3N2O3 — CID 77201729

IUPAC4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESNC(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C17H21F3N2O3/c18-12-9-14(20)13(19)7-11(12)8-15(21)10-3-5-22(6-4-10)16(23)1-2-17(24)25/h7,9-10,15H,1-6,8,21H2,(H,24,25)
InChIKeyVNDQSASHBFUHSO-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.08
Rot. Bonds6

About 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid

4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 77201729) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID77201729
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESNC(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C17H21F3N2O3/c18-12-9-14(20)13(19)7-11(12)8-15(21)10-3-5-22(6-4-10)16(23)1-2-17(24)25/h7,9-10,15H,1-6,8,21H2,(H,24,25)
InChIKeyVNDQSASHBFUHSO-UHFFFAOYSA-N
XLogP2.08
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid (CID 77201729) is 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid is NC(Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is VNDQSASHBFUHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-12-9-14(20)13(19)7-11(12)8-15(21)10-3-5-22(6-4-10)16(23)1-2-17(24)25/h7,9-10,15H,1-6,8,21H2,(H,24,25).
What are the key properties of 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid?
4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 358.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 77201729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).