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

C16H19F3N2O4 — CID 124699684

IUPAC3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)12-5-3-8-20(15(12)25)10-13(22)21-9-2-1-4-11(21)6-7-14(23)24/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,23,24)/t11-/m0/s1
InChIKeyRAYJBCYIISPESG-NSHDSACASA-N
MW360.33 g/mol
LogP2.11
Rot. Bonds5

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

3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124699684) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid
PubChem CID124699684
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C16H19F3N2O4/c17-16(18,19)12-5-3-8-20(15(12)25)10-13(22)21-9-2-1-4-11(21)6-7-14(23)24/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,23,24)/t11-/m0/s1
InChIKeyRAYJBCYIISPESG-NSHDSACASA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(3S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-3-yl]propanoic acid
CID 124700194
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-2-carboxylic acid
CID 126781467
(2R)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidine-2-carboxylic acid
CID 145880639
3-[1-(1-Methyl-2-oxopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 62216942
3-[1-[2-(2-Oxo-1-pyridinyl)ethyl]piperidin-2-yl]propanoic acid
CID 82897262
3-[1-(6-oxo-1H-pyridine-2-carbonyl)piperidin-2-yl]propanoic acid
CID 108107777
3-[1-[3-(2-Oxo-1-pyridinyl)propanoyl]piperidin-2-yl]propanoic acid
CID 120249004
3-[1-[2-(5-Bromo-2-oxo-1-pyridinyl)acetyl]piperidin-2-yl]propanoic acid
CID 120249600

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid (CID 124699684) is 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@@H]1CCCCN1C(=O)Cn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid?
The InChIKey is RAYJBCYIISPESG-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N2O4/c17-16(18,19)12-5-3-8-20(15(12)25)10-13(22)21-9-2-1-4-11(21)6-7-14(23)24/h3,5,8,11H,1-2,4,6-7,9-10H2,(H,23,24)/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 360.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124699684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).