2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile

C26H29ClF3N5S — CID 88872943

IUPAC2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1Cl
InChIInChI=1S/C26H29ClF3N5S/c27-24-17-22(4-1-19(24)18-31)32-21-7-11-35(12-8-21)25(36)9-10-33-13-15-34(16-14-33)23-5-2-20(3-6-23)26(28,29)30/h1-6,17,21,32H,7-16H2
InChIKeyRQKJHKWGFSTLLF-UHFFFAOYSA-N
MW536.07 g/mol
LogP5.65
Rot. Bonds6

About 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile

2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 88872943) has the molecular formula C26H29ClF3N5S and a molecular weight of 536.07 g/mol. Its IUPAC name is 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
PubChem CID88872943
Molecular FormulaC26H29ClF3N5S
Molecular Weight536.07 g/mol
Exact Mass535.18
IUPAC Name2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1Cl
InChIInChI=1S/C26H29ClF3N5S/c27-24-17-22(4-1-19(24)18-31)32-21-7-11-35(12-8-21)25(36)9-10-33-13-15-34(16-14-33)23-5-2-20(3-6-23)26(28,29)30/h1-6,17,21,32H,7-16H2
InChIKeyRQKJHKWGFSTLLF-UHFFFAOYSA-N
XLogP5.65
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile 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

1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
CID 58576246
1-[4-(4-chloro-3-sulfanylanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70845347
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 89025286
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propane-1-thione
CID 58576696
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 162561759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile (CID 88872943) is 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile is N#Cc1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is RQKJHKWGFSTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5S/c27-24-17-22(4-1-19(24)18-31)32-21-7-11-35(12-8-21)25(36)9-10-33-13-15-34(16-14-33)23-5-2-20(3-6-23)26(28,29)30/h1-6,17,21,32H,7-16H2.
What are the key properties of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 536.07 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 88872943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).