3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid

C16H19F3N2O4 — CID 124700194

IUPAC3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)12-4-2-8-21(15(12)25)10-13(22)20-7-1-3-11(9-20)5-6-14(23)24/h2,4,8,11H,1,3,5-7,9-10H2,(H,23,24)/t11-/m0/s1
InChIKeyCFICZXFPQHKXKD-NSHDSACASA-N
MW360.33 g/mol
LogP1.97
Rot. Bonds5

About 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid (PubChem CID 124700194) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid
PubChem CID124700194
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)12-4-2-8-21(15(12)25)10-13(22)20-7-1-3-11(9-20)5-6-14(23)24/h2,4,8,11H,1,3,5-7,9-10H2,(H,23,24)/t11-/m0/s1
InChIKeyCFICZXFPQHKXKD-NSHDSACASA-N
XLogP1.97
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[1-[2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid
CID 120247455
3-[1-[2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid
CID 120249049
3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid
CID 124699684
3-[(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid
CID 124701232
3-[(3R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid
CID 124701589
1-[2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidine-3-carboxylic acid
CID 167827145
3-[1-(1-Methyl-6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120536651
3-[1-(1-Methyl-2-oxopyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 61706705
3-[1-[2-(2-Oxo-1-pyridinyl)ethyl]piperidin-3-yl]propanoic acid
CID 82896998
3-[1-[2-(2-Oxo-1-pyridinyl)ethyl]piperidin-3-yl]butanoic acid
CID 82899262
3-{1-[(6-Oxo-1,6-dihydropyridin-2-yl)carbonyl]piperidin-3-yl}propanoic acid
CID 90647917
3-[(3S)-1-(6-oxo-1H-pyridine-2-carbonyl)piperidin-3-yl]propanoic acid
CID 100020982

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid (CID 124700194) is 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1.
What is the InChIKey of 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is CFICZXFPQHKXKD-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N2O4/c17-16(18,19)12-4-2-8-21(15(12)25)10-13(22)20-7-1-3-11(9-20)5-6-14(23)24/h2,4,8,11H,1,3,5-7,9-10H2,(H,23,24)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 360.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).