1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C27H28F3N3O2 — CID 149233217

IUPAC1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(CC(=O)c3ccccc3)CC(c3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C27H28F3N3O2/c28-27(29,30)24-8-6-21(7-9-24)23-14-20(15-25(34)22-4-2-1-3-5-22)17-33(18-23)26(35)32-12-10-19(16-31)11-13-32/h1-9,19-20,23H,10-15,17-18H2
InChIKeyXKSDPIBWAQEQCW-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.74
Rot. Bonds4

About 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 149233217) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID149233217
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)N2CC(CC(=O)c3ccccc3)CC(c3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C27H28F3N3O2/c28-27(29,30)24-8-6-21(7-9-24)23-14-20(15-25(34)22-4-2-1-3-5-22)17-33(18-23)26(35)32-12-10-19(16-31)11-13-32/h1-9,19-20,23H,10-15,17-18H2
InChIKeyXKSDPIBWAQEQCW-UHFFFAOYSA-N
XLogP5.74
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 159789290
1-[3-[2-(3-chlorophenyl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-4-one
CID 148592270
1-(6-fluoro-3-pyridinyl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 149260422
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 160815691
N'-[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzenecarboximidamide
CID 91124904
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298
[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 67955517
1-[3-benzamido-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carboxamide
CID 66701330
methyl 1-(4-cyanopiperidine-1-carbonyl)-N-(3-methylbut-1-en-2-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-3-carboximidate
CID 143810846
1-[3-[1-(3-fluorophenyl)imidazol-4-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174606600
1-[3-[5-(1-cyclopropylpiperidin-4-yl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 141241370
1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002145

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 149233217) is 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)N2CC(CC(=O)c3ccccc3)CC(c3ccc(C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is XKSDPIBWAQEQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c28-27(29,30)24-8-6-21(7-9-24)23-14-20(15-25(34)22-4-2-1-3-5-22)17-33(18-23)26(35)32-12-10-19(16-31)11-13-32/h1-9,19-20,23H,10-15,17-18H2.
What are the key properties of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 483.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 149233217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).