(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone

C26H31F2NO4 — CID 55748083

IUPAC(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1OC
InChIInChI=1S/C26H31F2NO4/c1-3-4-5-6-15-33-23-10-7-19(16-24(23)32-2)26(31)29-13-11-18(12-14-29)25(30)21-17-20(27)8-9-22(21)28/h7-10,16-18H,3-6,11-15H2,1-2H3
InChIKeyXYZSXVZYWDZOMT-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.67
Rot. Bonds10

About (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone

(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone (PubChem CID 55748083) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
PubChem CID55748083
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1OC
InChIInChI=1S/C26H31F2NO4/c1-3-4-5-6-15-33-23-10-7-19(16-24(23)32-2)26(31)29-13-11-18(12-14-29)25(30)21-17-20(27)8-9-22(21)28/h7-10,16-18H,3-6,11-15H2,1-2H3
InChIKeyXYZSXVZYWDZOMT-UHFFFAOYSA-N
XLogP5.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
1-(2,4-difluorobenzoyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]piperidine-4-carboxamide
CID 55747317
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110394232
butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
CID 91717479
(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55885059
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457
[1-(3-ethoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473149
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(4-hexoxy-3-methoxyphenyl)methanone
CID 55601246
(2,5-difluorophenyl)-[1-(furan-3-carbonyl)piperidin-4-yl]methanone
CID 51082686
(4-hexoxy-3-methoxyphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56544785
1-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496456

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone (CID 55748083) is (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone is CCCCCCOc1ccc(C(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1OC.
What is the InChIKey of (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone?
The InChIKey is XYZSXVZYWDZOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-3-4-5-6-15-33-23-10-7-19(16-24(23)32-2)26(31)29-13-11-18(12-14-29)25(30)21-17-20(27)8-9-22(21)28/h7-10,16-18H,3-6,11-15H2,1-2H3.
What are the key properties of (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone?
(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone has a molecular weight of 459.53 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55748083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).