lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone

C21H29F4LiN2O3-2 — CID 176950750

IUPAClithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone
SMILESCC(C)(C)O[C-]=O.[CH2-]CC(F)(F)C([CH2-])c1c[nH]c(=O)c(CN2CCC(F)(F)CC2)c1.[Li+]
InChIInChI=1S/C16H20F4N2O.C5H9O2.Li/c1-3-16(19,20)11(2)12-8-13(14(23)21-9-12)10-22-6-4-15(17,18)5-7-22;1-5(2,3)7-4-6;/h8-9,11H,1-7,10H2,(H,21,23);1-3H3;/q-2;-1;+1
InChIKeyVRIHZZNOTPRXCP-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.26
Rot. Bonds6

About lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone

lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone (PubChem CID 176950750) has the molecular formula C21H29F4LiN2O3-2 and a molecular weight of 440.41 g/mol. Its IUPAC name is lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone.

Molecular Properties

Compound Namelithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone
PubChem CID176950750
Molecular FormulaC21H29F4LiN2O3-2
Molecular Weight440.41 g/mol
Exact Mass440.23
IUPAC Namelithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone
SMILESCC(C)(C)O[C-]=O.[CH2-]CC(F)(F)C([CH2-])c1c[nH]c(=O)c(CN2CCC(F)(F)CC2)c1.[Li+]
InChIInChI=1S/C16H20F4N2O.C5H9O2.Li/c1-3-16(19,20)11(2)12-8-13(14(23)21-9-12)10-22-6-4-15(17,18)5-7-22;1-5(2,3)7-4-6;/h8-9,11H,1-7,10H2,(H,21,23);1-3H3;/q-2;-1;+1
InChIKeyVRIHZZNOTPRXCP-UHFFFAOYSA-N
XLogP1.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone with MolForge

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Launch Full Analysis

Related Compounds

5-(1-Boc-4,4-difluoro-3-piperidyl)pyridin-2(1H)-one
CID 163238242
Tert-butyl 4,4-difluoro-3-[6-oxo-1-(2,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 164584512
Tert-butyl 3-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-4,4-difluoropiperidine-1-carboxylate
CID 164734676
Tert-butyl 4,4-difluoro-3-[6-oxo-1-(1,2,2-trifluoroethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 175468541
tert-butyl 4,4-difluoro-3-(5-formyl-6-oxo-1H-pyridin-3-yl)piperidine-1-carboxylate
CID 176264755
tert-butyl 3-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidine-1-carboxylate
CID 176264792
5-(4,4-difluoropiperidin-3-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one
CID 176264824
tert-butyl 4,4-difluoro-3-[5-(morpholin-4-ylmethyl)-6-oxo-1H-pyridin-3-yl]piperidine-1-carboxylate
CID 176264913
tert-butyl (E)-6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-6-oxo-1H-pyridin-3-yl]-7,7-difluorodec-2-enoate
CID 176950627
lithium;5-(3,3-difluoropentan-2-yl)-3-(morpholin-4-ylmethyl)-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone
CID 176950729
5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one
CID 176950751

Frequently Asked Questions

What is the IUPAC name of lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone?
The IUPAC name of lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone (CID 176950750) is lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone.
What is the SMILES notation for lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone?
The canonical SMILES for lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone is CC(C)(C)O[C-]=O.[CH2-]CC(F)(F)C([CH2-])c1c[nH]c(=O)c(CN2CCC(F)(F)CC2)c1.[Li+].
What is the InChIKey of lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone?
The InChIKey is VRIHZZNOTPRXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O.C5H9O2.Li/c1-3-16(19,20)11(2)12-8-13(14(23)21-9-12)10-22-6-4-15(17,18)5-7-22;1-5(2,3)7-4-6;/h8-9,11H,1-7,10H2,(H,21,23);1-3H3;/q-2;-1;+1.
What are the key properties of lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone?
lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone has a molecular weight of 440.41 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-(3,3-difluoropentan-2-yl)-3-[(4,4-difluoropiperidin-1-yl)methyl]-1H-pyridin-2-one;(2-methylpropan-2-yl)oxymethanone is sourced from PubChem (CID 176950750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).