3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile

C22H29F4N3O3 — CID 153473203

IUPAC3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(N2CC(=O)N(CC3CCC(C(F)(F)F)CC3)C(C3COC3)C2=O)C(F)C1
InChIInChI=1S/C22H29F4N3O3/c23-17-7-14(8-27)3-6-18(17)28-10-19(30)29(20(21(28)31)15-11-32-12-15)9-13-1-4-16(5-2-13)22(24,25)26/h13-18,20H,1-7,9-12H2
InChIKeyALROBUQAKINMMS-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.07
Rot. Bonds4

About 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile

3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 153473203) has the molecular formula C22H29F4N3O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile
PubChem CID153473203
Molecular FormulaC22H29F4N3O3
Molecular Weight459.48 g/mol
Exact Mass459.21
IUPAC Name3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(N2CC(=O)N(CC3CCC(C(F)(F)F)CC3)C(C3COC3)C2=O)C(F)C1
InChIInChI=1S/C22H29F4N3O3/c23-17-7-14(8-27)3-6-18(17)28-10-19(30)29(20(21(28)31)15-11-32-12-15)9-13-1-4-16(5-2-13)22(24,25)26/h13-18,20H,1-7,9-12H2
InChIKeyALROBUQAKINMMS-UHFFFAOYSA-N
XLogP3.07
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(5-chloro-3-methylpiperidin-2-yl)-4-[(4-fluorocyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473196
(3S)-4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473188
4-[(4-chlorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473163
1-(5-chloro-3-fluoropiperidin-2-yl)-4-[(4-fluoro-3-methylcyclohexyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473388
(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(5-chloro-3-methylpiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473360
4-[(3-chloro-4-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 153473372
3-[[2-(4-chlorocyclohexyl)-3,6-dioxo-4-propan-2-ylpiperazin-1-yl]methyl]cyclohexane-1-carbonitrile
CID 153473247
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile
CID 167891127
4-(aminomethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidin-2-one
CID 168660113
3-[(1-acetylazetidin-3-yl)methyl]-4-[(4-chlorocyclohexyl)methyl]-1-(5-chloro-3-fluoropiperidin-2-yl)piperazine-2,5-dione
CID 153473399
(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-1-azaspiro[5.6]dodecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146493189

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile (CID 153473203) is 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile is N#CC1CCC(N2CC(=O)N(CC3CCC(C(F)(F)F)CC3)C(C3COC3)C2=O)C(F)C1.
What is the InChIKey of 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is ALROBUQAKINMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4N3O3/c23-17-7-14(8-27)3-6-18(17)28-10-19(30)29(20(21(28)31)15-11-32-12-15)9-13-1-4-16(5-2-13)22(24,25)26/h13-18,20H,1-7,9-12H2.
What are the key properties of 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile?
3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 459.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(oxetan-3-yl)-2,5-dioxo-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 153473203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).