(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid

C11H12F3N3O3 — CID 136901055

IUPAC(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-4-8(18)16-10(15-7)17-3-1-2-6(5-17)9(19)20/h4,6H,1-3,5H2,(H,19,20)(H,15,16,18)/t6-/m0/s1
InChIKeyXACNCIFQJQGZHA-LURJTMIESA-N
MW291.23 g/mol
LogP1.09
Rot. Bonds2

About (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid

(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 136901055) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID136901055
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-4-8(18)16-10(15-7)17-3-1-2-6(5-17)9(19)20/h4,6H,1-3,5H2,(H,19,20)(H,15,16,18)/t6-/m0/s1
InChIKeyXACNCIFQJQGZHA-LURJTMIESA-N
XLogP1.09
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 136901055) is (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1.
What is the InChIKey of (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is XACNCIFQJQGZHA-LURJTMIESA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)7-4-8(18)16-10(15-7)17-3-1-2-6(5-17)9(19)20/h4,6H,1-3,5H2,(H,19,20)(H,15,16,18)/t6-/m0/s1.
What are the key properties of (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 136901055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).