[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid

C19H26F2N2O4 — CID 171709578

IUPAC[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid
SMILESCN1CCC(O)(C(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)CC1.O=CO
InChIInChI=1S/C18H24F2N2O2.CH2O2/c1-21-6-3-18(24,4-7-21)17(23)22-5-2-13(12-22)8-14-9-15(19)11-16(20)10-14;2-1-3/h9-11,13,24H,2-8,12H2,1H3;1H,(H,2,3)
InChIKeyQBUIVOLGRZCZSY-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.51
Rot. Bonds3

About [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid

[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid (PubChem CID 171709578) has the molecular formula C19H26F2N2O4 and a molecular weight of 384.42 g/mol. Its IUPAC name is [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid.

Molecular Properties

Compound Name[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid
PubChem CID171709578
Molecular FormulaC19H26F2N2O4
Molecular Weight384.42 g/mol
Exact Mass384.19
IUPAC Name[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid
SMILESCN1CCC(O)(C(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)CC1.O=CO
InChIInChI=1S/C18H24F2N2O2.CH2O2/c1-21-6-3-18(24,4-7-21)17(23)22-5-2-13(12-22)8-14-9-15(19)11-16(20)10-14;2-1-3/h9-11,13,24H,2-8,12H2,1H3;1H,(H,2,3)
InChIKeyQBUIVOLGRZCZSY-UHFFFAOYSA-N
XLogP1.51
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 171711113
(1-aminocyclobutyl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171712189
4-[(3,5-difluorophenyl)methyl]-1-methylpiperidine
CID 155020969
1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 166623282
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 166618342
(2-amino-1,3-benzothiazol-7-yl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;formic acid
CID 171325724
(1-aminocyclobutyl)-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171709660
3-[3-[(3,5-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 166615901
[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-[2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 166621585
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 97119464
(3S)-N-(3,5-difluorophenyl)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 164638725
2,2,2-trifluoro-1-[(3S)-3-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 90117452

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid?
The IUPAC name of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid (CID 171709578) is [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid.
What is the SMILES notation for [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid?
The canonical SMILES for [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid is CN1CCC(O)(C(=O)N2CCC(Cc3cc(F)cc(F)c3)C2)CC1.O=CO.
What is the InChIKey of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid?
The InChIKey is QBUIVOLGRZCZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O2.CH2O2/c1-21-6-3-18(24,4-7-21)17(23)22-5-2-13(12-22)8-14-9-15(19)11-16(20)10-14;2-1-3/h9-11,13,24H,2-8,12H2,1H3;1H,(H,2,3).
What are the key properties of [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid?
[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid has a molecular weight of 384.42 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid is sourced from PubChem (CID 171709578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).