2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide

C28H26F3N3O4 — CID 171682908

IUPAC2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide
SMILESO=C(CC(=O)N1CCC(c2ccc(NC(=O)c3ccccc3OC(F)F)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C28H26F3N3O4/c29-20-7-11-21(12-8-20)32-25(35)17-26(36)34-15-13-19(14-16-34)18-5-9-22(10-6-18)33-27(37)23-3-1-2-4-24(23)38-28(30)31/h1-12,19,28H,13-17H2,(H,32,35)(H,33,37)
InChIKeyDKSPWTYPTVBMEF-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.41
Rot. Bonds8

About 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide

2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide (PubChem CID 171682908) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide
PubChem CID171682908
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide
SMILESO=C(CC(=O)N1CCC(c2ccc(NC(=O)c3ccccc3OC(F)F)cc2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C28H26F3N3O4/c29-20-7-11-21(12-8-20)32-25(35)17-26(36)34-15-13-19(14-16-34)18-5-9-22(10-6-18)33-27(37)23-3-1-2-4-24(23)38-28(30)31/h1-12,19,28H,13-17H2,(H,32,35)(H,33,37)
InChIKeyDKSPWTYPTVBMEF-UHFFFAOYSA-N
XLogP5.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethoxy)-N-[4-[1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]phenyl]benzamide
CID 171683593
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318
2-(difluoromethoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 30857280
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
2-(difluoromethoxy)-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 39977055
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
N-(4-bromo-3-fluorophenyl)-2-(difluoromethoxy)benzamide
CID 65436031
2-(difluoromethoxy)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 26904916
2-(difluoromethoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 51125497
2-(difluoromethoxy)-N-(1H-pyrazol-4-yl)benzamide
CID 43429728
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide (CID 171682908) is 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide is O=C(CC(=O)N1CCC(c2ccc(NC(=O)c3ccccc3OC(F)F)cc2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide?
The InChIKey is DKSPWTYPTVBMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c29-20-7-11-21(12-8-20)32-25(35)17-26(36)34-15-13-19(14-16-34)18-5-9-22(10-6-18)33-27(37)23-3-1-2-4-24(23)38-28(30)31/h1-12,19,28H,13-17H2,(H,32,35)(H,33,37).
What are the key properties of 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide?
2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide has a molecular weight of 525.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide is sourced from PubChem (CID 171682908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).