N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide

C30H32FN3O4 — CID 171678318

IUPACN'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
SMILESCOc1ccc(CC(=O)N2CCC(c3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3)CC2)cc1C
InChIInChI=1S/C30H32FN3O4/c1-20-17-21(3-12-27(20)38-2)18-30(37)34-15-13-23(14-16-34)22-4-8-25(9-5-22)32-28(35)19-29(36)33-26-10-6-24(31)7-11-26/h3-12,17,23H,13-16,18-19H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyJOJRQCDIJLMMMU-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.06
Rot. Bonds8

About N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide

N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide (PubChem CID 171678318) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
PubChem CID171678318
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC NameN'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
SMILESCOc1ccc(CC(=O)N2CCC(c3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3)CC2)cc1C
InChIInChI=1S/C30H32FN3O4/c1-20-17-21(3-12-27(20)38-2)18-30(37)34-15-13-23(14-16-34)22-4-8-25(9-5-22)32-28(35)19-29(36)33-26-10-6-24(31)7-11-26/h3-12,17,23H,13-16,18-19H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyJOJRQCDIJLMMMU-UHFFFAOYSA-N
XLogP5.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.06
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

N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 110091968
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
4-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138379727
N-(4-chlorophenyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848482
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(difluoromethoxy)-N-[4-[1-[3-(4-fluoroanilino)-3-oxopropanoyl]piperidin-4-yl]phenyl]benzamide
CID 171682908
N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 122243074
2-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)acetamide
CID 16848496

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide?
The IUPAC name of N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide (CID 171678318) is N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide?
The canonical SMILES for N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide is COc1ccc(CC(=O)N2CCC(c3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3)CC2)cc1C.
What is the InChIKey of N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide?
The InChIKey is JOJRQCDIJLMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-20-17-21(3-12-27(20)38-2)18-30(37)34-15-13-23(14-16-34)22-4-8-25(9-5-22)32-28(35)19-29(36)33-26-10-6-24(31)7-11-26/h3-12,17,23H,13-16,18-19H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide?
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide has a molecular weight of 517.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide is sourced from PubChem (CID 171678318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).