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

C25H23F3N2O2 — CID 159789290

IUPAC1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC(CC(=O)c3ccccc3)CC(c3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C25H23F3N2O2/c26-25(27,28)21-8-6-18(7-9-21)20-12-17(13-22(31)19-4-2-1-3-5-19)14-30(15-20)23(32)24(16-29)10-11-24/h1-9,17,20H,10-15H2
InChIKeyNIISXMAMJDCOSQ-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.21
Rot. Bonds5

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

1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 159789290) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
PubChem CID159789290
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC(CC(=O)c3ccccc3)CC(c3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C25H23F3N2O2/c26-25(27,28)21-8-6-18(7-9-21)20-12-17(13-22(31)19-4-2-1-3-5-19)14-30(15-20)23(32)24(16-29)10-11-24/h1-9,17,20H,10-15H2
InChIKeyNIISXMAMJDCOSQ-UHFFFAOYSA-N
XLogP5.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 149233217
1-[3-[2-(3-chlorophenyl)-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidin-4-one
CID 148592270
methyl 2-[[3-phenacyl-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]amino]acetate
CID 160956583
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 160815691
1-(6-fluoro-3-pyridinyl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 149260422
2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetic acid
CID 169221936
2-[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 169221948
[3-(benzenesulfinylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 67955517
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(hydroxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 67968298
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]ethyl]-3,3-diphenylpiperidine-2-carbaldehyde
CID 174630006
4,4,4-trifluoro-1-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]butan-1-one
CID 146000553
N'-[1-(4-hydroxypiperidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzenecarboximidamide
CID 91124904

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 159789290) is 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile is N#CC1(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]cyclopropane-1-carbonitrile?
The InChIKey is NIISXMAMJDCOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/c26-25(27,28)21-8-6-18(7-9-21)20-12-17(13-22(31)19-4-2-1-3-5-19)14-30(15-20)23(32)24(16-29)10-11-24/h1-9,17,20H,10-15H2.
What are the key properties of 1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
1-[3-phenacyl-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 440.47 g/mol, XLogP of 5.21, 5 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]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159789290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).