3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one

C18H25F2NO2 — CID 97136529

IUPAC3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
SMILESCOCCC[C@@H]1CCCN(C(=O)CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H25F2NO2/c1-23-11-3-5-14-4-2-10-21(13-14)18(22)9-7-15-6-8-16(19)12-17(15)20/h6,8,12,14H,2-5,7,9-11,13H2,1H3/t14-/m0/s1
InChIKeyBZFUPSADLAEYQH-AWEZNQCLSA-N
MW325.40 g/mol
LogP3.56
Rot. Bonds7

About 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one (PubChem CID 97136529) has the molecular formula C18H25F2NO2 and a molecular weight of 325.40 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
PubChem CID97136529
Molecular FormulaC18H25F2NO2
Molecular Weight325.40 g/mol
Exact Mass325.19
IUPAC Name3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
SMILESCOCCC[C@@H]1CCCN(C(=O)CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H25F2NO2/c1-23-11-3-5-14-4-2-10-21(13-14)18(22)9-7-15-6-8-16(19)12-17(15)20/h6,8,12,14H,2-5,7,9-11,13H2,1H3/t14-/m0/s1
InChIKeyBZFUPSADLAEYQH-AWEZNQCLSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 96577310
(5-fluoro-2-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96572024
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70783009
1-[3-(3-methoxypropyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 70788695
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 56874156

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one (CID 97136529) is 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one is COCCC[C@@H]1CCCN(C(=O)CCc2ccc(F)cc2F)C1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
The InChIKey is BZFUPSADLAEYQH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25F2NO2/c1-23-11-3-5-14-4-2-10-21(13-14)18(22)9-7-15-6-8-16(19)12-17(15)20/h6,8,12,14H,2-5,7,9-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one has a molecular weight of 325.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97136529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).