1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C24H28F2N2O4 — CID 123826956

IUPAC1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(N=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F2N2O4/c1-16(29)18-4-7-22(23(14-18)31-2)32-13-3-10-28-11-8-17(9-12-28)24(27-30)20-6-5-19(25)15-21(20)26/h4-7,14-15,17,24H,3,8-13H2,1-2H3
InChIKeyJEIOCVRBIWRUHX-UHFFFAOYSA-N
MW446.49 g/mol
LogP5.16
Rot. Bonds10

About 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 123826956) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID123826956
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(N=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H28F2N2O4/c1-16(29)18-4-7-22(23(14-18)31-2)32-13-3-10-28-11-8-17(9-12-28)24(27-30)20-6-5-19(25)15-21(20)26/h4-7,14-15,17,24H,3,8-13H2,1-2H3
InChIKeyJEIOCVRBIWRUHX-UHFFFAOYSA-N
XLogP5.16
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-ethoxyphenyl]ethanone
CID 123530053
1-[4-[3-[4-[bis(2,4-difluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093862
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;dihydrochloride
CID 19772078
1-[4-[3-[4-[bis(4-methoxyphenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 14407126
bis(1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone);hydrate;tetrahydrochloride
CID 173253138
1-[4-[3-[4-[(4-fluorophenyl)-[(4-fluorophenyl)methylamino]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;hydrate;dihydrochloride
CID 70083400
bis[2-(N-[[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methyl]-4-fluoroanilino)-2-oxoethyl] oxalate
CID 57267127
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
CID 14407150
4-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]butanamide
CID 51952508
1-[4-[3-[4-(6-fluoroindazol-1-yl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 23362256

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 123826956) is 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(N=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is JEIOCVRBIWRUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-16(29)18-4-7-22(23(14-18)31-2)32-13-3-10-28-11-8-17(9-12-28)24(27-30)20-6-5-19(25)15-21(20)26/h4-7,14-15,17,24H,3,8-13H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 446.49 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 123826956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).