(3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid

C14H16F3N3O4 — CID 139021469

IUPAC(3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)C1
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)8-20-6-2-4-10(11(20)21)18-13(24)19-5-1-3-9(7-19)12(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,18,24)(H,22,23)/t9-/m0/s1
InChIKeyULPKISCXXPQMLJ-VIFPVBQESA-N
MW347.29 g/mol
LogP1.74
Rot. Bonds3

About (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 139021469) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID139021469
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name(3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)C1
InChIInChI=1S/C14H16F3N3O4/c15-14(16,17)8-20-6-2-4-10(11(20)21)18-13(24)19-5-1-3-9(7-19)12(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,18,24)(H,22,23)/t9-/m0/s1
InChIKeyULPKISCXXPQMLJ-VIFPVBQESA-N
XLogP1.74
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid (CID 139021469) is (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Nc2cccn(CC(F)(F)F)c2=O)C1.
What is the InChIKey of (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ULPKISCXXPQMLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F3N3O4/c15-14(16,17)8-20-6-2-4-10(11(20)21)18-13(24)19-5-1-3-9(7-19)12(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,18,24)(H,22,23)/t9-/m0/s1.
What are the key properties of (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 139021469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).