N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide

C28H34F3N5S — CID 89025332

IUPACN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
SMILESCc1ccc(N2CCN(CCCC(=S)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H34F3N5S/c1-21-4-7-24(8-5-21)36-17-15-34(16-18-36)12-2-3-27(37)33-23-10-13-35(14-11-23)25-9-6-22(20-32)26(19-25)28(29,30)31/h4-9,19,23H,2-3,10-18H2,1H3,(H,33,37)
InChIKeyOIJHMVZOVUEVHU-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.37
Rot. Bonds7

About N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide (PubChem CID 89025332) has the molecular formula C28H34F3N5S and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
PubChem CID89025332
Molecular FormulaC28H34F3N5S
Molecular Weight529.68 g/mol
Exact Mass529.25
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
SMILESCc1ccc(N2CCN(CCCC(=S)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H34F3N5S/c1-21-4-7-24(8-5-21)36-17-15-34(16-18-36)12-2-3-27(37)33-23-10-13-35(14-11-23)25-9-6-22(20-32)26(19-25)28(29,30)31/h4-9,19,23H,2-3,10-18H2,1H3,(H,33,37)
InChIKeyOIJHMVZOVUEVHU-UHFFFAOYSA-N
XLogP5.37
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 89025286
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
CID 88872994
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
CID 157451214
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554289
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide (CID 89025332) is N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide is Cc1ccc(N2CCN(CCCC(=S)NC3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide?
The InChIKey is OIJHMVZOVUEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5S/c1-21-4-7-24(8-5-21)36-17-15-34(16-18-36)12-2-3-27(37)33-23-10-13-35(14-11-23)25-9-6-22(20-32)26(19-25)28(29,30)31/h4-9,19,23H,2-3,10-18H2,1H3,(H,33,37).
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide?
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide has a molecular weight of 529.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 89025332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).