[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone

C18H19F2NO3 — CID 42095499

IUPAC[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C18H19F2NO3/c19-15-3-2-13(16(20)8-15)9-18(12-22)5-1-6-21(11-18)17(23)14-4-7-24-10-14/h2-4,7-8,10,22H,1,5-6,9,11-12H2/t18-/m0/s1
InChIKeyCXGSELVONXPZEI-SFHVURJKSA-N
MW335.35 g/mol
LogP3.02
Rot. Bonds4

About [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone

[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone (PubChem CID 42095499) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
PubChem CID42095499
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone
SMILESO=C(c1ccoc1)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C18H19F2NO3/c19-15-3-2-13(16(20)8-15)9-18(12-22)5-1-6-21(11-18)17(23)14-4-7-24-10-14/h2-4,7-8,10,22H,1,5-6,9,11-12H2/t18-/m0/s1
InChIKeyCXGSELVONXPZEI-SFHVURJKSA-N
XLogP3.02
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42556825
1-(furan-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63134146
1-[(3S)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593289
1-[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42593288
1-(furan-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133574
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95190698
[(3S)-3-[(2,4-difluorophenyl)methyl]-1-isoquinolin-1-ylpiperidin-3-yl]methanol
CID 95192495
1-[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pentane-1,4-dione
CID 45176565
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(furan-3-yl)methanone
CID 45171495
[3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 56753257
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone (CID 42095499) is [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone is O=C(c1ccoc1)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone?
The InChIKey is CXGSELVONXPZEI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19F2NO3/c19-15-3-2-13(16(20)8-15)9-18(12-22)5-1-6-21(11-18)17(23)14-4-7-24-10-14/h2-4,7-8,10,22H,1,5-6,9,11-12H2/t18-/m0/s1.
What are the key properties of [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone?
[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone has a molecular weight of 335.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 42095499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).