lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide

C38H46F3LiN6O9 — CID 158847953

IUPAClithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide
SMILESCC(=O)C1(F)CCN(C(=O)c2cccnc2)CC1.CC(=O)C1(F)CCNCC1.O=C(O)c1cccnc1.O=C(c1cccnc1)N1CCC(F)(C(=O)O)CC1.[Li+].[OH-]
InChIInChI=1S/C13H15FN2O2.C12H13FN2O3.C7H12FNO.C6H5NO2.Li.H2O/c1-10(17)13(14)4-7-16(8-5-13)12(18)11-3-2-6-15-9-11;13-12(11(17)18)3-6-15(7-4-12)10(16)9-2-1-5-14-8-9;1-6(10)7(8)2-4-9-5-3-7;8-6(9)5-2-1-3-7-4-5;;/h2-3,6,9H,4-5,7-8H2,1H3;1-2,5,8H,3-4,6-7H2,(H,17,18);9H,2-5H2,1H3;1-4H,(H,8,9);;1H2/q;;;;+1;/p-1
InChIKeyIZBREVNGLJMZTQ-UHFFFAOYSA-M
MW794.75 g/mol
LogP1.00
Rot. Bonds6

About lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide

lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide (PubChem CID 158847953) has the molecular formula C38H46F3LiN6O9 and a molecular weight of 794.75 g/mol. Its IUPAC name is lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide
PubChem CID158847953
Molecular FormulaC38H46F3LiN6O9
Molecular Weight794.75 g/mol
Exact Mass794.34
IUPAC Namelithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide
SMILESCC(=O)C1(F)CCN(C(=O)c2cccnc2)CC1.CC(=O)C1(F)CCNCC1.O=C(O)c1cccnc1.O=C(c1cccnc1)N1CCC(F)(C(=O)O)CC1.[Li+].[OH-]
InChIInChI=1S/C13H15FN2O2.C12H13FN2O3.C7H12FNO.C6H5NO2.Li.H2O/c1-10(17)13(14)4-7-16(8-5-13)12(18)11-3-2-6-15-9-11;13-12(11(17)18)3-6-15(7-4-12)10(16)9-2-1-5-14-8-9;1-6(10)7(8)2-4-9-5-3-7;8-6(9)5-2-1-3-7-4-5;;/h2-3,6,9H,4-5,7-8H2,1H3;1-2,5,8H,3-4,6-7H2,(H,17,18);9H,2-5H2,1H3;1-4H,(H,8,9);;1H2/q;;;;+1;/p-1
InChIKeyIZBREVNGLJMZTQ-UHFFFAOYSA-M
XLogP1.00
TPSA230.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.75
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide (CID 158847953) is lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide is CC(=O)C1(F)CCN(C(=O)c2cccnc2)CC1.CC(=O)C1(F)CCNCC1.O=C(O)c1cccnc1.O=C(c1cccnc1)N1CCC(F)(C(=O)O)CC1.[Li+].[OH-].
What is the InChIKey of lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide?
The InChIKey is IZBREVNGLJMZTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15FN2O2.C12H13FN2O3.C7H12FNO.C6H5NO2.Li.H2O/c1-10(17)13(14)4-7-16(8-5-13)12(18)11-3-2-6-15-9-11;13-12(11(17)18)3-6-15(7-4-12)10(16)9-2-1-5-14-8-9;1-6(10)7(8)2-4-9-5-3-7;8-6(9)5-2-1-3-7-4-5;;/h2-3,6,9H,4-5,7-8H2,1H3;1-2,5,8H,3-4,6-7H2,(H,17,18);9H,2-5H2,1H3;1-4H,(H,8,9);;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide?
lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide has a molecular weight of 794.75 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(4-fluoropiperidin-4-yl)ethanone;4-fluoro-1-(pyridine-3-carbonyl)piperidine-4-carboxylic acid;1-[4-fluoro-1-(pyridine-3-carbonyl)piperidin-4-yl]ethanone;pyridine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 158847953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).