3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide

C24H30F3N5O — CID 55946525

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H30F3N5O/c1-17-22(18(2)32(30-17)12-4-11-28)7-8-23(33)29-21-9-13-31(14-10-21)16-19-5-3-6-20(15-19)24(25,26)27/h3,5-6,15,21H,4,7-10,12-14,16H2,1-2H3,(H,29,33)
InChIKeyBMKJTNYOJSOGLB-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.15
Rot. Bonds8

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide (PubChem CID 55946525) has the molecular formula C24H30F3N5O and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
PubChem CID55946525
Molecular FormulaC24H30F3N5O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H30F3N5O/c1-17-22(18(2)32(30-17)12-4-11-28)7-8-23(33)29-21-9-13-31(14-10-21)16-19-5-3-6-20(15-19)24(25,26)27/h3,5-6,15,21H,4,7-10,12-14,16H2,1-2H3,(H,29,33)
InChIKeyBMKJTNYOJSOGLB-UHFFFAOYSA-N
XLogP4.15
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 10948807
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
CID 31533891
3-[4-(methylsulfamoyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55945493
3-(2-oxo-1,3-thiazolidin-3-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55946390
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-(trifluoromethylsulfanyl)acetamide
CID 55945248
2-(4-ethoxyphenoxy)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 86812682
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
CID 55632467
2-(2-methylindol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 55946647
N-(2-cyanoethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 34706072
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide (CID 55946525) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
The InChIKey is BMKJTNYOJSOGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O/c1-17-22(18(2)32(30-17)12-4-11-28)7-8-23(33)29-21-9-13-31(14-10-21)16-19-5-3-6-20(15-19)24(25,26)27/h3,5-6,15,21H,4,7-10,12-14,16H2,1-2H3,(H,29,33).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide has a molecular weight of 461.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 55946525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).