4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile

C23H30ClF3N4O — CID 162584199

IUPAC4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
SMILESN#CCC(=O)C(N)C1CCC(CCN2CCN(c3cc(C(F)(F)F)ccc3Cl)CC2)CC1
InChIInChI=1S/C23H30ClF3N4O/c24-19-6-5-18(23(25,26)27)15-20(19)31-13-11-30(12-14-31)10-8-16-1-3-17(4-2-16)22(29)21(32)7-9-28/h5-6,15-17,22H,1-4,7-8,10-14,29H2
InChIKeyRUANMUWAGNNCNK-UHFFFAOYSA-N
MW470.97 g/mol
LogP4.49
Rot. Bonds7

About 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile

4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile (PubChem CID 162584199) has the molecular formula C23H30ClF3N4O and a molecular weight of 470.97 g/mol. Its IUPAC name is 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
PubChem CID162584199
Molecular FormulaC23H30ClF3N4O
Molecular Weight470.97 g/mol
Exact Mass470.21
IUPAC Name4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
SMILESN#CCC(=O)C(N)C1CCC(CCN2CCN(c3cc(C(F)(F)F)ccc3Cl)CC2)CC1
InChIInChI=1S/C23H30ClF3N4O/c24-19-6-5-18(23(25,26)27)15-20(19)31-13-11-30(12-14-31)10-8-16-1-3-17(4-2-16)22(29)21(32)7-9-28/h5-6,15-17,22H,1-4,7-8,10-14,29H2
InChIKeyRUANMUWAGNNCNK-UHFFFAOYSA-N
XLogP4.49
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-[4-[2-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile
CID 143598611
S-[[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiohydroxylamine
CID 174875356
2-[4-[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]propanediamide
CID 91195120
N-[4-[4-[2-[4-(2-chloro-5-cyanophenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-cyanobutyl]-2-hydroxybenzamide
CID 118481141
1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile
CID 143598669
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078672
2-[4-[2-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-cyanoacetamide
CID 91168267
3-[4-[2-[4-(2-amino-4-ethoxy-3-oxobutyl)cyclohexyl]ethyl]piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 162552386
2-cyano-2-[4-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781317
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675
[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113078685

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
The IUPAC name of 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile (CID 162584199) is 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile.
What is the SMILES notation for 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
The canonical SMILES for 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile is N#CCC(=O)C(N)C1CCC(CCN2CCN(c3cc(C(F)(F)F)ccc3Cl)CC2)CC1.
What is the InChIKey of 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
The InChIKey is RUANMUWAGNNCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N4O/c24-19-6-5-18(23(25,26)27)15-20(19)31-13-11-30(12-14-31)10-8-16-1-3-17(4-2-16)22(29)21(32)7-9-28/h5-6,15-17,22H,1-4,7-8,10-14,29H2.
What are the key properties of 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile?
4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile has a molecular weight of 470.97 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-3-oxobutanenitrile is sourced from PubChem (CID 162584199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).