1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one

C25H25F2NO3 — CID 112836286

IUPAC1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
SMILESO=C(CCCOc1cccc2ccccc12)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H25F2NO3/c26-19-10-11-24(22(27)17-19)31-20-12-14-28(15-13-20)25(29)9-4-16-30-23-8-3-6-18-5-1-2-7-21(18)23/h1-3,5-8,10-11,17,20H,4,9,12-16H2
InChIKeyFUHRGHDXUKKXEZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.35
Rot. Bonds7

About 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one

1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one (PubChem CID 112836286) has the molecular formula C25H25F2NO3 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
PubChem CID112836286
Molecular FormulaC25H25F2NO3
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
SMILESO=C(CCCOc1cccc2ccccc12)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H25F2NO3/c26-19-10-11-24(22(27)17-19)31-20-12-14-28(15-13-20)25(29)9-4-16-30-23-8-3-6-18-5-1-2-7-21(18)23/h1-3,5-8,10-11,17,20H,4,9,12-16H2
InChIKeyFUHRGHDXUKKXEZ-UHFFFAOYSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119648193
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 112836774
4-(2,4-difluorophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124612549
(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 112836715
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one
CID 112836732
1-(3-aminopiperidin-1-yl)-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119381622
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 112836609
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone
CID 112836578
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 112836293

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one?
The IUPAC name of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one (CID 112836286) is 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one.
What is the SMILES notation for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one?
The canonical SMILES for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one is O=C(CCCOc1cccc2ccccc12)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one?
The InChIKey is FUHRGHDXUKKXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO3/c26-19-10-11-24(22(27)17-19)31-20-12-14-28(15-13-20)25(29)9-4-16-30-23-8-3-6-18-5-1-2-7-21(18)23/h1-3,5-8,10-11,17,20H,4,9,12-16H2.
What are the key properties of 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one?
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one has a molecular weight of 425.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one is sourced from PubChem (CID 112836286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).